methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate

C12H18N4O3S — CID 99776344

IUPACmethyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nnc(NC(=O)[C@]2(C)CCCN2)s1
InChIInChI=1S/C12H18N4O3S/c1-12(6-3-7-13-12)10(18)14-11-16-15-8(20-11)4-5-9(17)19-2/h13H,3-7H2,1-2H3,(H,14,16,18)/t12-/m0/s1
InChIKeyOCVAJEUITLORDZ-LBPRGKRZSA-N
MW298.37 g/mol
LogP0.72
Rot. Bonds5

About methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate

methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate (PubChem CID 99776344) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
PubChem CID99776344
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nnc(NC(=O)[C@]2(C)CCCN2)s1
InChIInChI=1S/C12H18N4O3S/c1-12(6-3-7-13-12)10(18)14-11-16-15-8(20-11)4-5-9(17)19-2/h13H,3-7H2,1-2H3,(H,14,16,18)/t12-/m0/s1
InChIKeyOCVAJEUITLORDZ-LBPRGKRZSA-N
XLogP0.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[5-[(4-pyrazol-1-ylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]propanoate;hydrochloride
CID 120933901
1-hydroxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 110907147
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943678
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616725
methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
CID 54474128
3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 103821976
1-amino-N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 119265205
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpiperidine-2-carboxamide
CID 104596064
methyl 3-[5-[(2-pyrazol-1-yl-1,3-thiazol-5-yl)methylcarbamoylamino]-1,3,4-thiadiazol-2-yl]propanoate
CID 167911410
(2R)-5-methoxy-2-[(2-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824378
2-methyl-N-(1,2,4-triazin-3-yl)pyrrolidine-2-carboxamide
CID 114387798
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate (CID 99776344) is methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate is COC(=O)CCc1nnc(NC(=O)[C@]2(C)CCCN2)s1.
What is the InChIKey of methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
The InChIKey is OCVAJEUITLORDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-12(6-3-7-13-12)10(18)14-11-16-15-8(20-11)4-5-9(17)19-2/h13H,3-7H2,1-2H3,(H,14,16,18)/t12-/m0/s1.
What are the key properties of methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate?
methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate has a molecular weight of 298.37 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]propanoate is sourced from PubChem (CID 99776344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).