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

C17H20ClN5O4S2 — CID 87229903

IUPAC1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C17H20ClN5O4S2/c1-29(26,27)20-9-13-15(18)28-17(22-13)23-16(25)21-12-8-19-7-6-11(12)14(24)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H2,21,22,23,25)
InChIKeyCKHWBNDZUXZONL-UHFFFAOYSA-N
MW457.97 g/mol
LogP3.26
Rot. Bonds7

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

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea (PubChem CID 87229903) has the molecular formula C17H20ClN5O4S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
PubChem CID87229903
Molecular FormulaC17H20ClN5O4S2
Molecular Weight457.97 g/mol
Exact Mass457.06
IUPAC Name1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
SMILESCS(=O)(=O)NCc1nc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C17H20ClN5O4S2/c1-29(26,27)20-9-13-15(18)28-17(22-13)23-16(25)21-12-8-19-7-6-11(12)14(24)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H2,21,22,23,25)
InChIKeyCKHWBNDZUXZONL-UHFFFAOYSA-N
XLogP3.26
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea?
The IUPAC name of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea (CID 87229903) is 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea is CS(=O)(=O)NCc1nc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)sc1Cl.
What is the InChIKey of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea?
The InChIKey is CKHWBNDZUXZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4S2/c1-29(26,27)20-9-13-15(18)28-17(22-13)23-16(25)21-12-8-19-7-6-11(12)14(24)10-4-2-3-5-10/h6-8,10,20H,2-5,9H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea?
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea has a molecular weight of 457.97 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea is sourced from PubChem (CID 87229903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).