N-[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]prop-2-enamide

C24H27F3N6OS — CID 175526108

About N-[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]prop-2-enamide

N-[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]prop-2-enamide (PubChem CID 175526108) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is N-[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]prop-2-enamide.

Molecular Properties

• Compound Name: N-[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]prop-2-enamide
• PubChem CID: 175526108
• Molecular Formula: C24H27F3N6OS
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[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]prop-2-enamide
• SMILES: Cc1cnc(C(=CC(=O)NCC(Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C24H27F3N6OS/c1-15-12-29-22(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/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,28,34)(H,30,31,32)
• InChIKey: RFBFMSQRDDWKGW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]prop-2-enamide?

The IUPAC name of N-[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]prop-2-enamide (CID 175526108) is N-[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]prop-2-enamide.

What is the SMILES notation for N-[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]prop-2-enamide?

The canonical SMILES for N-[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]prop-2-enamide is Cc1cnc(C(=CC(=O)NCC(Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of N-[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]prop-2-enamide?

The InChIKey is RFBFMSQRDDWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-15-12-29-22(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/h4-7,11-12,14,18H,8-10,13H2,1-3H3,(H,28,34)(H,30,31,32).

What are the key properties of N-[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]prop-2-enamide?

N-[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]prop-2-enamide has a molecular weight of 504.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]prop-2-enamide is sourced from PubChem (CID 175526108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).