N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

C23H25N3O3S2 — CID 24566218

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)c1
InChIInChI=1S/C23H25N3O3S2/c1-16-10-11-17(2)19(14-16)31(28,29)23(12-6-7-13-23)21(27)24-22-26-25-20(30-22)15-18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,24,26,27)
InChIKeyKHRAHJJFABKFPF-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.47
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (PubChem CID 24566218) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
PubChem CID24566218
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)c1
InChIInChI=1S/C23H25N3O3S2/c1-16-10-11-17(2)19(14-16)31(28,29)23(12-6-7-13-23)21(27)24-22-26-25-20(30-22)15-18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,24,26,27)
InChIKeyKHRAHJJFABKFPF-UHFFFAOYSA-N
XLogP4.47
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 16547301
1-(benzenesulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 16592029
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
1-amino-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide;hydrochloride
CID 119777341
N-(2-chloro-4-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565332
methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
CID 24567718
N-(4-acetamido-3-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 37419686
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565396
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 55961278
ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
CID 46665840
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide (CID 24566218) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)c1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is KHRAHJJFABKFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-16-10-11-17(2)19(14-16)31(28,29)23(12-6-7-13-23)21(27)24-22-26-25-20(30-22)15-18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,24,26,27).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 24566218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).