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

C20H23N7O6S3 — CID 87229886

IUPAC1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2cccnc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C20H23N7O6S3/c1-35(30,31)24-11-14-17(36(32,33)20-22-9-10-23-20)34-19(26-14)27-18(29)25-13-7-4-8-21-15(13)16(28)12-5-2-3-6-12/h4,7-10,12,24H,2-3,5-6,11H2,1H3,(H,22,23)(H2,25,26,27,29)
InChIKeyQHXYQWBAMYNOST-UHFFFAOYSA-N
MW553.65 g/mol
LogP2.16
Rot. Bonds9

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

1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87229886) has the molecular formula C20H23N7O6S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
PubChem CID87229886
Molecular FormulaC20H23N7O6S3
Molecular Weight553.65 g/mol
Exact Mass553.09
IUPAC Name1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2cccnc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ncc[nH]1
InChIInChI=1S/C20H23N7O6S3/c1-35(30,31)24-11-14-17(36(32,33)20-22-9-10-23-20)34-19(26-14)27-18(29)25-13-7-4-8-21-15(13)16(28)12-5-2-3-6-12/h4,7-10,12,24H,2-3,5-6,11H2,1H3,(H,22,23)(H2,25,26,27,29)
InChIKeyQHXYQWBAMYNOST-UHFFFAOYSA-N
XLogP2.16
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea (CID 87229886) is 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2cccnc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ncc[nH]1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is QHXYQWBAMYNOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6S3/c1-35(30,31)24-11-14-17(36(32,33)20-22-9-10-23-20)34-19(26-14)27-18(29)25-13-7-4-8-21-15(13)16(28)12-5-2-3-6-12/h4,7-10,12,24H,2-3,5-6,11H2,1H3,(H,22,23)(H2,25,26,27,29).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 553.65 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-3-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87229886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).