(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

C24H29F3N6OS — CID 166025375

About (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)-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 (PubChem CID 166025375) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166025375
• Molecular Formula: C24H29F3N6OS
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.21
• IUPAC Name: (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
• SMILES: Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C24H29F3N6OS/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/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-,19+/m0/s1
• InChIKey: YELDYDUVOKNOEL-RBUKOAKNSA-N
• XLogP: 4.34
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 166025375) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cnc([C@@H](CC(=O)NC[C@H](Cc2ccc(-c3ncn[nH]3)cc2)N(C)C)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of (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?

The InChIKey is YELDYDUVOKNOEL-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H29F3N6OS/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/h4-7,12,14,18-19H,8-11,13H2,1-3H3,(H,28,34)(H,30,31,32)/t18-,19+/m0/s1.

What are the key properties of (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)-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 has a molecular weight of 506.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166025375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).