2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

C27H21N7O2S3 — CID 25069929

About 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide

2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25069929) has the molecular formula C27H21N7O2S3 and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 25069929
• Molecular Formula: C27H21N7O2S3
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.09
• IUPAC Name: 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(c1ccsc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1
• InChI: InChI=1S/C27H21N7O2S3/c35-22(17-5-9-37-12-17)16-1-2-18-20(11-16)32-27(31-18)33-25(36)21-13-39-26(30-21)15-3-7-34(8-4-15)24-23-19(6-10-38-23)28-14-29-24/h1-2,5-6,9-15H,3-4,7-8H2,(H2,31,32,33,36)
• InChIKey: HHPTZMFYRYJTRV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide (CID 25069929) is 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide is O=C(c1ccsc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1.

What is the InChIKey of 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is HHPTZMFYRYJTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2S3/c35-22(17-5-9-37-12-17)16-1-2-18-20(11-16)32-27(31-18)33-25(36)21-13-39-26(30-21)15-3-7-34(8-4-15)24-23-19(6-10-38-23)28-14-29-24/h1-2,5-6,9-15H,3-4,7-8H2,(H2,31,32,33,36).

What are the key properties of 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide?

2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 571.71 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25069929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).