CID 162332612

C25H26N4O4S2 — CID 162332612

IUPAC—
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c(Cc3ccc([SH+](=O)[O-])cc3)c2C2CC2)n1.N
InChIInChI=1S/C25H23N3O4S2.H3N/c1-2-32-24(29)21-15-33-25(26-21)28-23(18-10-11-18)20(22(27-28)17-6-4-3-5-7-17)14-16-8-12-19(13-9-16)34(30)31;/h3-9,12-13,15,18,34H,2,10-11,14H2,1H3;1H3
InChIKeyAJKAYOXHKVIICK-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.99
Rot. Bonds8

About CID 162332612

CID 162332612 (PubChem CID 162332612) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol.

Molecular Properties

Compound NameCID 162332612
PubChem CID162332612
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name—
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c(Cc3ccc([SH+](=O)[O-])cc3)c2C2CC2)n1.N
InChIInChI=1S/C25H23N3O4S2.H3N/c1-2-32-24(29)21-15-33-25(26-21)28-23(18-10-11-18)20(22(27-28)17-6-4-3-5-7-17)14-16-8-12-19(13-9-16)34(30)31;/h3-9,12-13,15,18,34H,2,10-11,14H2,1H3;1H3
InChIKeyAJKAYOXHKVIICK-UHFFFAOYSA-N
XLogP4.99
TPSA132.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 140913306
CID 140913306
CID 162325690
CID 162325690
2-[5-cyclohexyl-3-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335770
4-[[5-cyclopropyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(3-phenylphenyl)pyrazol-4-yl]methyl]-3-fluorobenzenesulfinate
CID 139318955
CID 162317102
CID 162317102
ethyl 2-[5-amino-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 121461740
CID 162309654
CID 162309654
ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 139318927
ethyl 2-[5-(4-aminophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 67071978
2-[5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461831
CID 140913261
CID 140913261
ethyl 2-[3-(3-cyclopentyloxyphenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-methylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 145116472

Frequently Asked Questions

What is the IUPAC name of CID 162332612?
The IUPAC name of CID 162332612 (CID 162332612) is not available.
What is the SMILES notation for CID 162332612?
The canonical SMILES for CID 162332612 is CCOC(=O)c1csc(-n2nc(-c3ccccc3)c(Cc3ccc([SH+](=O)[O-])cc3)c2C2CC2)n1.N.
What is the InChIKey of CID 162332612?
The InChIKey is AJKAYOXHKVIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2.H3N/c1-2-32-24(29)21-15-33-25(26-21)28-23(18-10-11-18)20(22(27-28)17-6-4-3-5-7-17)14-16-8-12-19(13-9-16)34(30)31;/h3-9,12-13,15,18,34H,2,10-11,14H2,1H3;1H3.
What are the key properties of CID 162332612?
CID 162332612 has a molecular weight of 510.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162332612 is sourced from PubChem (CID 162332612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).