N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide

C18H18N6O2S — CID 95353632

About N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide

N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 95353632) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 95353632
• Molecular Formula: C18H18N6O2S
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.12
• IUPAC Name: N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
• SMILES: C[C@H](NC(=O)c1csc(-c2ncn[nH]2)n1)c1ccc(NC(=O)C2CC2)cc1
• InChI: InChI=1S/C18H18N6O2S/c1-10(11-4-6-13(7-5-11)22-16(25)12-2-3-12)21-17(26)14-8-27-18(23-14)15-19-9-20-24-15/h4-10,12H,2-3H2,1H3,(H,21,26)(H,22,25)(H,19,20,24)/t10-/m0/s1
• InChIKey: XOXOBPTWMLESDY-JTQLQIEISA-N
• XLogP: 2.77
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide (CID 95353632) is N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide is C[C@H](NC(=O)c1csc(-c2ncn[nH]2)n1)c1ccc(NC(=O)C2CC2)cc1.

What is the InChIKey of N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is XOXOBPTWMLESDY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-10(11-4-6-13(7-5-11)22-16(25)12-2-3-12)21-17(26)14-8-27-18(23-14)15-19-9-20-24-15/h4-10,12H,2-3H2,1H3,(H,21,26)(H,22,25)(H,19,20,24)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?

N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95353632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).