N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

C15H17ClN4O2S — CID 53099864

IUPACN-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(=O)NCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C15H17ClN4O2S/c1-2-3-7-12(21)17-9-13-19-20-15(23-13)14(22)18-11-6-4-5-10(16)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,17,21)(H,18,22)
InChIKeyXKSMKXCPBMVHNE-UHFFFAOYSA-N
MW352.85 g/mol
LogP3.25
Rot. Bonds7

About N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53099864) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53099864
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC NameN-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCC(=O)NCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C15H17ClN4O2S/c1-2-3-7-12(21)17-9-13-19-20-15(23-13)14(22)18-11-6-4-5-10(16)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,17,21)(H,18,22)
InChIKeyXKSMKXCPBMVHNE-UHFFFAOYSA-N
XLogP3.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[[2-(butylamino)-2-oxoethoxy]methyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319884
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
N-(3-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354725
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
N-(3-chlorophenyl)-5-[3-[(2,5-dimethoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354742
N-(3-chlorophenyl)-5-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354403
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
5-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354393
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53099864) is N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is CCCCC(=O)NCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XKSMKXCPBMVHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-2-3-7-12(21)17-9-13-19-20-15(23-13)14(22)18-11-6-4-5-10(16)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,17,21)(H,18,22).
What are the key properties of N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53099864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).