methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate

C14H19N3O3S — CID 95981211

IUPACmethyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)[C@@H]2CC=CCC2)s1
InChIInChI=1S/C14H19N3O3S/c1-20-12(18)9-5-8-11-16-17-14(21-11)15-13(19)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,15,17,19)/t10-/m1/s1
InChIKeyAOCBUQJJXDOVIJ-SNVBAGLBSA-N
MW309.39 g/mol
LogP2.33
Rot. Bonds6

About methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate

methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 95981211) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID95981211
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)[C@@H]2CC=CCC2)s1
InChIInChI=1S/C14H19N3O3S/c1-20-12(18)9-5-8-11-16-17-14(21-11)15-13(19)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,15,17,19)/t10-/m1/s1
InChIKeyAOCBUQJJXDOVIJ-SNVBAGLBSA-N
XLogP2.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796335
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 19202988
methyl 4-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796351
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 82176519
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176550
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
N-(5-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 119265189
(1S)-N-(1,3,4-thiadiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 29369503
(1R)-N-(1,3,4-thiadiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 29369502
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate (CID 95981211) is methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(NC(=O)[C@@H]2CC=CCC2)s1.
What is the InChIKey of methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is AOCBUQJJXDOVIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-12(18)9-5-8-11-16-17-14(21-11)15-13(19)10-6-3-2-4-7-10/h2-3,10H,4-9H2,1H3,(H,15,17,19)/t10-/m1/s1.
What are the key properties of methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate?
methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 309.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 95981211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).