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

C23H24FN5O4S3 — CID 87229975

IUPAC1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C23H24FN5O4S3/c1-36(32,33)26-13-18-21(34-19-8-4-5-11-25-19)35-23(28-18)29-22(31)27-17-10-9-15(24)12-16(17)20(30)14-6-2-3-7-14/h4-5,8-12,14,26H,2-3,6-7,13H2,1H3,(H2,27,28,29,31)
InChIKeyBTQUDVRGKYEFBF-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.89
Rot. Bonds9

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

1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea (PubChem CID 87229975) has the molecular formula C23H24FN5O4S3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
PubChem CID87229975
Molecular FormulaC23H24FN5O4S3
Molecular Weight549.68 g/mol
Exact Mass549.10
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C23H24FN5O4S3/c1-36(32,33)26-13-18-21(34-19-8-4-5-11-25-19)35-23(28-18)29-22(31)27-17-10-9-15(24)12-16(17)20(30)14-6-2-3-7-14/h4-5,8-12,14,26H,2-3,6-7,13H2,1H3,(H2,27,28,29,31)
InChIKeyBTQUDVRGKYEFBF-UHFFFAOYSA-N
XLogP4.89
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea (CID 87229975) is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2ccc(F)cc2C(=O)C2CCCC2)sc1Sc1ccccn1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The InChIKey is BTQUDVRGKYEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4S3/c1-36(32,33)26-13-18-21(34-19-8-4-5-11-25-19)35-23(28-18)29-22(31)27-17-10-9-15(24)12-16(17)20(30)14-6-2-3-7-14/h4-5,8-12,14,26H,2-3,6-7,13H2,1H3,(H2,27,28,29,31).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea has a molecular weight of 549.68 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87229975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).