1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea

C23H22N8O4S3 — CID 87229940

About 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (PubChem CID 87229940) has the molecular formula C23H22N8O4S3 and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
• PubChem CID: 87229940
• Molecular Formula: C23H22N8O4S3
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.09
• IUPAC Name: 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
• SMILES: O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2nn[nH]n2)s1)Nc1ncccc1C(=O)C1CCCC1
• InChI: InChI=1S/C23H22N8O4S3/c32-18(14-7-4-5-8-14)16-11-6-12-24-19(16)26-21(33)27-22-25-17(13-36-15-9-2-1-3-10-15)20(37-22)38(34,35)23-28-30-31-29-23/h1-3,6,9-12,14H,4-5,7-8,13H2,(H,28,29,30,31)(H2,24,25,26,27,33)
• InChIKey: AWIVVIGSVCHEMP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (CID 87229940) is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2nn[nH]n2)s1)Nc1ncccc1C(=O)C1CCCC1.

What is the InChIKey of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?

The InChIKey is AWIVVIGSVCHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4S3/c32-18(14-7-4-5-8-14)16-11-6-12-24-19(16)26-21(33)27-22-25-17(13-36-15-9-2-1-3-10-15)20(37-22)38(34,35)23-28-30-31-29-23/h1-3,6,9-12,14H,4-5,7-8,13H2,(H,28,29,30,31)(H2,24,25,26,27,33).

What are the key properties of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea has a molecular weight of 570.68 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87229940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).