4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide

C23H25ClFN5O3S2 — CID 138608920

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nsc(NC(=O)N3CCC(Cc4ccc(Cl)cc4F)CC3)n2)cc1
InChIInChI=1S/C23H25ClFN5O3S2/c1-15-3-7-19(8-4-15)35(32,33)29(2)21-26-22(34-28-21)27-23(31)30-11-9-16(10-12-30)13-17-5-6-18(24)14-20(17)25/h3-8,14,16H,9-13H2,1-2H3,(H,26,27,28,31)
InChIKeyAEAGSWDAWBWXFM-UHFFFAOYSA-N
MW538.07 g/mol
LogP4.95
Rot. Bonds6

About 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 138608920) has the molecular formula C23H25ClFN5O3S2 and a molecular weight of 538.07 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
PubChem CID138608920
Molecular FormulaC23H25ClFN5O3S2
Molecular Weight538.07 g/mol
Exact Mass537.11
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nsc(NC(=O)N3CCC(Cc4ccc(Cl)cc4F)CC3)n2)cc1
InChIInChI=1S/C23H25ClFN5O3S2/c1-15-3-7-19(8-4-15)35(32,33)29(2)21-26-22(34-28-21)27-23(31)30-11-9-16(10-12-30)13-17-5-6-18(24)14-20(17)25/h3-8,14,16H,9-13H2,1-2H3,(H,26,27,28,31)
InChIKeyAEAGSWDAWBWXFM-UHFFFAOYSA-N
XLogP4.95
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloro-2-fluorophenyl)methyl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 138608855
4-benzyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46992089
4-[[4-(dimethylamino)-2,6-difluorophenyl]methyl]-N-(3-methyl-1,2-thiazol-5-yl)piperidine-1-carboxamide
CID 138608843
4-[[4-[ethyl(methyl)amino]-2,6-difluorophenyl]methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 138630392
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46994855
4-[(5-chloro-3-fluoro-2-pyridinyl)methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 138630460
N-(4-chlorophenyl)-4-(4-methylbenzoyl)piperidine-1-carboxamide
CID 55874085
(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 124885359
3-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90587847
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]phenyl]urea
CID 68824240
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68827486
2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(4-methylphenyl)phenyl]-4-[(2-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139319158

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide (CID 138608920) is 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is Cc1ccc(S(=O)(=O)N(C)c2nsc(NC(=O)N3CCC(Cc4ccc(Cl)cc4F)CC3)n2)cc1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is AEAGSWDAWBWXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S2/c1-15-3-7-19(8-4-15)35(32,33)29(2)21-26-22(34-28-21)27-23(31)30-11-9-16(10-12-30)13-17-5-6-18(24)14-20(17)25/h3-8,14,16H,9-13H2,1-2H3,(H,26,27,28,31).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-N-[3-[methyl-(4-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138608920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).