methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate

C13H20N4O3S — CID 119796335

IUPACmethyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)C2CCC(N)C2)s1
InChIInChI=1S/C13H20N4O3S/c1-20-11(18)4-2-3-10-16-17-13(21-10)15-12(19)8-5-6-9(14)7-8/h8-9H,2-7,14H2,1H3,(H,15,17,19)
InChIKeyIMDMNESEMOTLAK-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.10
Rot. Bonds6

About methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate

methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate (PubChem CID 119796335) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
PubChem CID119796335
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Namemethyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1nnc(NC(=O)C2CCC(N)C2)s1
InChIInChI=1S/C13H20N4O3S/c1-20-11(18)4-2-3-10-16-17-13(21-10)15-12(19)8-5-6-9(14)7-8/h8-9H,2-7,14H2,1H3,(H,15,17,19)
InChIKeyIMDMNESEMOTLAK-UHFFFAOYSA-N
XLogP1.10
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate with MolForge

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Related Compounds

methyl 4-[5-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 95981211
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]cyclopropanecarboxamide
CID 82176550
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 19202988
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 82176519
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176294
methyl 3-[4-[(3-aminocyclopentanecarbonyl)amino]phenyl]propanoate
CID 119775675
methyl 4-[5-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796372
methyl 4-[5-[(2-amino-3-methylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]butanoate;hydrochloride
CID 119796360
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate (CID 119796335) is methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate is COC(=O)CCCc1nnc(NC(=O)C2CCC(N)C2)s1.
What is the InChIKey of methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate?
The InChIKey is IMDMNESEMOTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-20-11(18)4-2-3-10-16-17-13(21-10)15-12(19)8-5-6-9(14)7-8/h8-9H,2-7,14H2,1H3,(H,15,17,19).
What are the key properties of methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate?
methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate has a molecular weight of 312.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3-aminocyclopentanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butanoate is sourced from PubChem (CID 119796335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).