methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

C12H17N3O3S — CID 168692984

IUPACmethyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nnc(CC(C)C)s2)C1
InChIInChI=1S/C12H17N3O3S/c1-7(2)4-9-13-14-12(19-9)15-6-8(5-10(15)16)11(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeySUHUTSRVTJVXPA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.26
Rot. Bonds4

About methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692984) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692984
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nnc(CC(C)C)s2)C1
InChIInChI=1S/C12H17N3O3S/c1-7(2)4-9-13-14-12(19-9)15-6-8(5-10(15)16)11(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeySUHUTSRVTJVXPA-UHFFFAOYSA-N
XLogP1.26
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690491
methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693081
methyl 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695521
S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666322
methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825
4-(3-hydroxyazetidine-1-carbonyl)-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 154821567
1-(2,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 85000731
(3S)-1-(2,4-dimethoxyphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9351784
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697095
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 155508726
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440
1-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45492097

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 168692984) is methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2nnc(CC(C)C)s2)C1.
What is the InChIKey of methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SUHUTSRVTJVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(2)4-9-13-14-12(19-9)15-6-8(5-10(15)16)11(17)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).