N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C29H29ClN6O2S2 — CID 3186572

About N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3186572) has the molecular formula C29H29ClN6O2S2 and a molecular weight of 593.18 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 3186572
• Molecular Formula: C29H29ClN6O2S2
• Molecular Weight: 593.18 g/mol
• Exact Mass: 592.15
• IUPAC Name: N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCCN(C)C)c3nc(CC(=O)Nc4ccc(Cl)cc4)cs3)cc12
• InChI: InChI=1S/C29H29ClN6O2S2/c1-19-24-17-25(40-28(24)36(33-19)23-8-5-4-6-9-23)27(38)35(15-7-14-34(2)3)29-32-22(18-39-29)16-26(37)31-21-12-10-20(30)11-13-21/h4-6,8-13,17-18H,7,14-16H2,1-3H3,(H,31,37)
• InChIKey: YQTLYYVZILYHGV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.18
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 3186572) is N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N(CCCN(C)C)c3nc(CC(=O)Nc4ccc(Cl)cc4)cs3)cc12.

What is the InChIKey of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is YQTLYYVZILYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2S2/c1-19-24-17-25(40-28(24)36(33-19)23-8-5-4-6-9-23)27(38)35(15-7-14-34(2)3)29-32-22(18-39-29)16-26(37)31-21-12-10-20(30)11-13-21/h4-6,8-13,17-18H,7,14-16H2,1-3H3,(H,31,37).

What are the key properties of N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 593.18 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3186572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).