2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid

C16H21N3O3S — CID 174636227

IUPAC2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(Nc1nnc(CC2CCCC2)s1)C1=CCCCC1C(=O)O
InChIInChI=1S/C16H21N3O3S/c20-14(11-7-3-4-8-12(11)15(21)22)17-16-19-18-13(23-16)9-10-5-1-2-6-10/h7,10,12H,1-6,8-9H2,(H,21,22)(H,17,19,20)
InChIKeyJPQZIUQPSVZXNJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.02
Rot. Bonds5

About 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid

2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 174636227) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID174636227
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(Nc1nnc(CC2CCCC2)s1)C1=CCCCC1C(=O)O
InChIInChI=1S/C16H21N3O3S/c20-14(11-7-3-4-8-12(11)15(21)22)17-16-19-18-13(23-16)9-10-5-1-2-6-10/h7,10,12H,1-6,8-9H2,(H,21,22)(H,17,19,20)
InChIKeyJPQZIUQPSVZXNJ-UHFFFAOYSA-N
XLogP3.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid with MolForge

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Related Compounds

N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 13234330
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-6-oxo-1H-pyridine-3-carboxamide
CID 167809370
2-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid
CID 174648570
3-cyclobutyl-N-[5-(cyclopropylmethyl)-1,3,4-thiadiazol-2-yl]azetidine-1-carboxamide
CID 166281210
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-oxolan-2-yl]propanamide
CID 97015761
1-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-(2-imidazol-1-ylethyl)urea
CID 56825877
4-[4-[[5-(2-cyclopentylethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 46851297
(3S)-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321208
N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetamide
CID 102556412
trans-(1S,2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753029
2-[4-[4-[[5-(cyclopentyloxymethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]cyclohexyl]acetic acid
CID 46847261
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid (CID 174636227) is 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid is O=C(Nc1nnc(CC2CCCC2)s1)C1=CCCCC1C(=O)O.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is JPQZIUQPSVZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-14(11-7-3-4-8-12(11)15(21)22)17-16-19-18-13(23-16)9-10-5-1-2-6-10/h7,10,12H,1-6,8-9H2,(H,21,22)(H,17,19,20).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid?
2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174636227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).