2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide

C24H27N5O4S2 — CID 76631224

IUPAC2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ncc(CNCc3ccccn3)s2)cc1
InChIInChI=1S/C24H27N5O4S2/c1-35(31,32)21-11-9-17(10-12-21)22(29-33-19-7-2-3-8-19)23(30)28-24-27-16-20(34-24)15-25-14-18-6-4-5-13-26-18/h4-6,9-13,16,19,25H,2-3,7-8,14-15H2,1H3,(H,27,28,30)
InChIKeySPDDSJSXEHIGID-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.53
Rot. Bonds10

About 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide

2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 76631224) has the molecular formula C24H27N5O4S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID76631224
Molecular FormulaC24H27N5O4S2
Molecular Weight513.65 g/mol
Exact Mass513.15
IUPAC Name2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ncc(CNCc3ccccn3)s2)cc1
InChIInChI=1S/C24H27N5O4S2/c1-35(31,32)21-11-9-17(10-12-21)22(29-33-19-7-2-3-8-19)23(30)28-24-27-16-20(34-24)15-25-14-18-6-4-5-13-26-18/h4-6,9-13,16,19,25H,2-3,7-8,14-15H2,1H3,(H,27,28,30)
InChIKeySPDDSJSXEHIGID-UHFFFAOYSA-N
XLogP3.53
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide (CID 76631224) is 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide is CS(=O)(=O)c1ccc(C(=NOC2CCCC2)C(=O)Nc2ncc(CNCc3ccccn3)s2)cc1.
What is the InChIKey of 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is SPDDSJSXEHIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S2/c1-35(31,32)21-11-9-17(10-12-21)22(29-33-19-7-2-3-8-19)23(30)28-24-27-16-20(34-24)15-25-14-18-6-4-5-13-26-18/h4-6,9-13,16,19,25H,2-3,7-8,14-15H2,1H3,(H,27,28,30).
What are the key properties of 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide?
2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 76631224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).