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

C20H23N7O4S3 — CID 87230451

IUPAC1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1
InChIInChI=1S/C20H23N7O4S3/c1-34(30,31)24-11-15-17(32-19-22-8-9-23-19)33-20(26-15)27-18(29)25-14-6-7-21-10-13(14)16(28)12-4-2-3-5-12/h6-10,12,24H,2-5,11H2,1H3,(H,22,23)(H2,21,25,26,27,29)
InChIKeyWQLGWCQZFRVDQM-UHFFFAOYSA-N
MW521.65 g/mol
LogP3.48
Rot. Bonds9

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

1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230451) has the molecular formula C20H23N7O4S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230451
Molecular FormulaC20H23N7O4S3
Molecular Weight521.65 g/mol
Exact Mass521.10
IUPAC Name1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1
InChIInChI=1S/C20H23N7O4S3/c1-34(30,31)24-11-15-17(32-19-22-8-9-23-19)33-20(26-15)27-18(29)25-14-6-7-21-10-13(14)16(28)12-4-2-3-5-12/h6-10,12,24H,2-5,11H2,1H3,(H,22,23)(H2,21,25,26,27,29)
InChIKeyWQLGWCQZFRVDQM-UHFFFAOYSA-N
XLogP3.48
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea (CID 87230451) is 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Sc1ncc[nH]1.
What is the InChIKey of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is WQLGWCQZFRVDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4S3/c1-34(30,31)24-11-15-17(32-19-22-8-9-23-19)33-20(26-15)27-18(29)25-14-6-7-21-10-13(14)16(28)12-4-2-3-5-12/h6-10,12,24H,2-5,11H2,1H3,(H,22,23)(H2,21,25,26,27,29).
What are the key properties of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 521.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).