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

C18H21N9O6S3 — CID 87229994

IUPAC1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C18H21N9O6S3/c1-35(30,31)20-9-13-15(36(32,33)18-24-26-27-25-18)34-17(22-13)23-16(29)21-11-6-7-19-12(8-11)14(28)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H,24,25,26,27)(H2,19,21,22,23,29)
InChIKeyJXUBUXAISMVPDU-UHFFFAOYSA-N
MW555.62 g/mol
LogP0.95
Rot. Bonds9

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

1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (PubChem CID 87229994) has the molecular formula C18H21N9O6S3 and a molecular weight of 555.62 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
PubChem CID87229994
Molecular FormulaC18H21N9O6S3
Molecular Weight555.62 g/mol
Exact Mass555.08
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1S(=O)(=O)c1nn[nH]n1
InChIInChI=1S/C18H21N9O6S3/c1-35(30,31)20-9-13-15(36(32,33)18-24-26-27-25-18)34-17(22-13)23-16(29)21-11-6-7-19-12(8-11)14(28)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H,24,25,26,27)(H2,19,21,22,23,29)
InChIKeyJXUBUXAISMVPDU-UHFFFAOYSA-N
XLogP0.95
TPSA218.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea (CID 87229994) is 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)sc1S(=O)(=O)c1nn[nH]n1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
The InChIKey is JXUBUXAISMVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O6S3/c1-35(30,31)20-9-13-15(36(32,33)18-24-26-27-25-18)34-17(22-13)23-16(29)21-11-6-7-19-12(8-11)14(28)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H,24,25,26,27)(H2,19,21,22,23,29).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea has a molecular weight of 555.62 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87229994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).