N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

C25H27FN4O2S — CID 45276168

IUPACN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31)
InChIKeySTFLBSVRMIRDPA-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.13
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 45276168) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
PubChem CID45276168
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31)
InChIKeySTFLBSVRMIRDPA-UHFFFAOYSA-N
XLogP5.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,2,3]Thiadiazole-4-carboxylic acid [tert-butylcarbamoyl-(4-dimethylamino-phenyl)-methyl]-cyclopropyl-amide
CID 648193
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452284
N-(4-ethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(benzylcarbamoyl-methyl)-(4-fluoro-phenyl)-amide]
CID 3177294
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[benzylcarbamoyl-(2-fluoro-phenyl)-methyl]-amide
CID 3222519
[1,2,3]Thiadiazole-4-carboxylic acid (4-acetyl-phenyl)-(cyclopentylcarbamoyl-phenyl-methyl)-amide
CID 24761942
[1,2,3]Thiadiazole-4-carboxylic acid (3-acetyl-phenyl)-cyclohexylcarbamoylmethyl-amide
CID 24761943
[1,2,3]Thiadiazole-4-carboxylic acid (phenethylcarbamoyl-methyl)-p-tolyl-amide
CID 24792289
[1,2,3]Thiadiazole-4-carboxylic acid (3-acetyl-phenyl)-(phenethylcarbamoyl-methyl)-amide
CID 24793351
[1,2,3]Thiadiazole-4-carboxylic acid [benzylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 24792255

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (CID 45276168) is N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is Cc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2ccccc2)cc1F.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is STFLBSVRMIRDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-16-13-14-20(15-21(16)26)30(25(32)23-17(2)28-29-33-23)22(18-9-5-3-6-10-18)24(31)27-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19,22H,4,7-8,11-12H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 45276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).