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

C22H24N6O6S3 — CID 87231056

IUPAC1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C22H24N6O6S3/c1-36(31,32)25-13-17-20(37(33,34)18-8-4-5-10-24-18)35-22(27-17)28-21(30)26-16-9-11-23-12-15(16)19(29)14-6-2-3-7-14/h4-5,8-12,14,25H,2-3,6-7,13H2,1H3,(H2,23,26,27,28,30)
InChIKeyXNYMUJYSIVVBIC-UHFFFAOYSA-N
MW564.67 g/mol
LogP2.83
Rot. Bonds9

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

1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (PubChem CID 87231056) has the molecular formula C22H24N6O6S3 and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
PubChem CID87231056
Molecular FormulaC22H24N6O6S3
Molecular Weight564.67 g/mol
Exact Mass564.09
IUPAC Name1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1
InChIInChI=1S/C22H24N6O6S3/c1-36(31,32)25-13-17-20(37(33,34)18-8-4-5-10-24-18)35-22(27-17)28-21(30)26-16-9-11-23-12-15(16)19(29)14-6-2-3-7-14/h4-5,8-12,14,25H,2-3,6-7,13H2,1H3,(H2,23,26,27,28,30)
InChIKeyXNYMUJYSIVVBIC-UHFFFAOYSA-N
XLogP2.83
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (CID 87231056) is 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1S(=O)(=O)c1ccccn1.
What is the InChIKey of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The InChIKey is XNYMUJYSIVVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6S3/c1-36(31,32)25-13-17-20(37(33,34)18-8-4-5-10-24-18)35-22(27-17)28-21(30)26-16-9-11-23-12-15(16)19(29)14-6-2-3-7-14/h4-5,8-12,14,25H,2-3,6-7,13H2,1H3,(H2,23,26,27,28,30).
What are the key properties of 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea has a molecular weight of 564.67 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).