2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid

C21H27N3O3S — CID 11603744

IUPAC2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
SMILESCCc1nnc(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)s1
InChIInChI=1S/C21H27N3O3S/c1-2-17-23-24-20(28-17)22-19(27)21(12-6-7-13-21)14-16(18(25)26)11-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,25,26)(H,22,24,27)
InChIKeyUSJQBYSRQCMORE-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.32
Rot. Bonds9

About 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid

2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid (PubChem CID 11603744) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
PubChem CID11603744
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid
SMILESCCc1nnc(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)s1
InChIInChI=1S/C21H27N3O3S/c1-2-17-23-24-20(28-17)22-19(27)21(12-6-7-13-21)14-16(18(25)26)11-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,25,26)(H,22,24,27)
InChIKeyUSJQBYSRQCMORE-UHFFFAOYSA-N
XLogP4.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid with MolForge

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Related Compounds

2-[[1-[[5-(cyclopropylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11545107
1-(benzenesulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 16592029
(5S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 97465439
1-[2-(cyclopropylamino)-2-oxoethyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 9046500
ethyl 2-[(1-carbamoylcyclopentyl)methyl]-4-phenylbutanoate
CID 141033298
2-[[1-[(6-ethyl-2-pyridinyl)carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11631338
2-[[1-(2-ethoxycarbonyl-4-phenylbutyl)cyclopentanecarbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 77374318
(2R)-2-chloro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732473
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943678
2-phenylethyl 4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 54787323
N-benzyl-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 940795

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid (CID 11603744) is 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid is CCc1nnc(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)s1.
What is the InChIKey of 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
The InChIKey is USJQBYSRQCMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-17-23-24-20(28-17)22-19(27)21(12-6-7-13-21)14-16(18(25)26)11-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,25,26)(H,22,24,27).
What are the key properties of 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid?
2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid has a molecular weight of 401.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl]methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 11603744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).