4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

C101H136F12N20O10S4 — CID 167694513

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (PubChem CID 167694513) has the molecular formula C101H136F12N20O10S4 and a molecular weight of 2146.57 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
• PubChem CID: 167694513
• Molecular Formula: C101H136F12N20O10S4
• Molecular Weight: 2146.57 g/mol
• Exact Mass: 2144.94
• IUPAC Name: 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
• SMILES: CN(C)[C@H](CN)Cc1ccc(C(N)=O)cc1.COC(OC)N(C)C.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C26H34F3N5O2S.C24H29F3N6OS.C23H29F3N4O2S.C12H19N3O.C11H12F3NO2S.C5H13NO2/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3;1-15-12-29-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21;1-14-12-29-21(33-14)18(22(8-9-22)23(24,25)26)11-19(31)28-13-17(30(2)3)10-15-4-6-16(7-5-15)20(27)32;1-15(2)11(8-13)7-9-3-5-10(6-4-9)12(14)16;1-6-5-15-9(18-6)7(4-8(16)17)10(2-3-10)11(12,13)14;1-6(2)5(7-3)8-4/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35);4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32);4-7,12,17-18H,8-11,13H2,1-3H3,(H2,27,32)(H,28,31);3-6,11H,7-8,13H2,1-2H3,(H2,14,16);5,7H,2-4H2,1H3,(H,16,17);5H,1-4H3/b32-16+;;;;;/t20-,21+;18-,19+;17-,18+;11-;7-;/m00001./s1
• InChIKey: XLIBWDXRXUMZPL-CDHBAJNPSA-N
• XLogP: 15.98
• TPSA: 397.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 43
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2146.57
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid (CID 167694513) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid.

What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is CN(C)[C@H](CN)Cc1ccc(C(N)=O)cc1.COC(OC)N(C)C.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(=O)/N=C/N(C)C)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.Cc1cnc([C@@H](CC(=O)O)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

The InChIKey is XLIBWDXRXUMZPL-CDHBAJNPSA-N. The full InChI is InChI=1S/C26H34F3N5O2S.C24H29F3N6OS.C23H29F3N4O2S.C12H19N3O.C11H12F3NO2S.C5H13NO2/c1-17-14-31-24(37-17)21(25(10-11-25)26(27,28)29)13-22(35)30-15-20(34(4)5)12-18-6-8-19(9-7-18)23(36)32-16-33(2)3;1-15-12-29-22(35-15)19(23(8-9-23)24(25,26)27)11-20(34)28-13-18(33(2)3)10-16-4-6-17(7-5-16)21-30-14-31-32-21;1-14-12-29-21(33-14)18(22(8-9-22)23(24,25)26)11-19(31)28-13-17(30(2)3)10-15-4-6-16(7-5-15)20(27)32;1-15(2)11(8-13)7-9-3-5-10(6-4-9)12(14)16;1-6-5-15-9(18-6)7(4-8(16)17)10(2-3-10)11(12,13)14;1-6(2)5(7-3)8-4/h6-9,14,16,20-21H,10-13,15H2,1-5H3,(H,30,35);4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32);4-7,12,17-18H,8-11,13H2,1-3H3,(H2,27,32)(H,28,31);3-6,11H,7-8,13H2,1-2H3,(H2,14,16);5,7H,2-4H2,1H3,(H,16,17);5H,1-4H3/b32-16+;;;;;/t20-,21+;18-,19+;17-,18+;11-;7-;/m00001./s1.

What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid?

4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid has a molecular weight of 2146.57 g/mol, XLogP of 15.98, 43 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]benzamide;1,1-dimethoxy-N,N-dimethylmethanamine;N-(dimethylaminomethylidene)-4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;(3S)-N-[(2S)-2-(dimethylamino)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]propyl]-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide;(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid is sourced from PubChem (CID 167694513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).