(Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

C24H27F3N6OS — CID 166025554

About (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide

(Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (PubChem CID 166025554) has the molecular formula C24H27F3N6OS and a molecular weight of 504.58 g/mol. Its IUPAC name is (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
• PubChem CID: 166025554
• Molecular Formula: C24H27F3N6OS
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.19
• IUPAC Name: (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide
• SMILES: Cc1cnc(/C(=C\C(=O)NC[C@H](C)N(C)Cc2ccc(-c3ncn[nH]3)cc2)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C24H27F3N6OS/c1-15(33(3)13-17-4-6-18(7-5-17)21-30-14-31-32-21)11-28-20(34)10-19(22-29-12-16(2)35-22)23(8-9-23)24(25,26)27/h4-7,10,12,14-15H,8-9,11,13H2,1-3H3,(H,28,34)(H,30,31,32)/b19-10+/t15-/m0/s1
• InChIKey: OWMSTLQFPHUOQP-RPJLVFAOSA-N
• XLogP: 4.60
• 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	4.60
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 (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?

The IUPAC name of (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide (CID 166025554) is (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is Cc1cnc(/C(=C\C(=O)NC[C@H](C)N(C)Cc2ccc(-c3ncn[nH]3)cc2)C2(C(F)(F)F)CC2)s1.

What is the InChIKey of (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?

The InChIKey is OWMSTLQFPHUOQP-RPJLVFAOSA-N. The full InChI is InChI=1S/C24H27F3N6OS/c1-15(33(3)13-17-4-6-18(7-5-17)21-30-14-31-32-21)11-28-20(34)10-19(22-29-12-16(2)35-22)23(8-9-23)24(25,26)27/h4-7,10,12,14-15H,8-9,11,13H2,1-3H3,(H,28,34)(H,30,31,32)/b19-10+/t15-/m0/s1.

What are the key properties of (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide?

(Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide has a molecular weight of 504.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(5-methyl-1,3-thiazol-2-yl)-N-[(2S)-2-[methyl-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]amino]propyl]-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enamide is sourced from PubChem (CID 166025554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).