N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C28H26N4O3S2 — CID 1172713

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 1172713) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 1172713
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)cc1
• InChI: InChI=1S/C28H26N4O3S2/c1-18-23-15-25(37-27(23)32(30-18)20-7-4-3-5-8-20)26(33)31(16-22-9-6-14-35-22)28-29-24(17-36-28)19-10-12-21(34-2)13-11-19/h3-5,7-8,10-13,15,17,22H,6,9,14,16H2,1-2H3/t22-/m0/s1
• InChIKey: OBBWLFPJWBHJHO-QFIPXVFZSA-N
• XLogP: 6.35
• TPSA: 69.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 1172713) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)cc1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is OBBWLFPJWBHJHO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-18-23-15-25(37-27(23)32(30-18)20-7-4-3-5-8-20)26(33)31(16-22-9-6-14-35-22)28-29-24(17-36-28)19-10-12-21(34-2)13-11-19/h3-5,7-8,10-13,15,17,22H,6,9,14,16H2,1-2H3/t22-/m0/s1.

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 1172713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).