4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C18H25N7O2S — CID 155504376

IUPAC4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCc1nc(C2CCN(C(=O)C3CC(=O)N(c4nnc(C(C)C)s4)C3)CC2)n[nH]1
InChIInChI=1S/C18H25N7O2S/c1-10(2)16-22-23-18(28-16)25-9-13(8-14(25)26)17(27)24-6-4-12(5-7-24)15-19-11(3)20-21-15/h10,12-13H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyJZQDXKYHIJQBKZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.85
Rot. Bonds4

About 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 155504376) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID155504376
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCc1nc(C2CCN(C(=O)C3CC(=O)N(c4nnc(C(C)C)s4)C3)CC2)n[nH]1
InChIInChI=1S/C18H25N7O2S/c1-10(2)16-22-23-18(28-16)25-9-13(8-14(25)26)17(27)24-6-4-12(5-7-24)15-19-11(3)20-21-15/h10,12-13H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyJZQDXKYHIJQBKZ-UHFFFAOYSA-N
XLogP1.85
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(3-pyridin-4-ylazetidine-1-carbonyl)pyrrolidin-2-one
CID 155494686
(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
CID 125173787
(4S)-4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 99795480
N-(4-hydroxycyclohexyl)-5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 154568327
N-cyclobutyl-5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 154568494
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 166202662
2-methyl-4-[1-[5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 154820440
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 154566271
N-(5-cyclopropyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 154868509
5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]pyrrolidine-3-carboxamide
CID 155499154
5-oxo-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-N-(3-propoxypropyl)pyrrolidine-3-carboxamide
CID 155506100
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 155508726

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 155504376) is 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is Cc1nc(C2CCN(C(=O)C3CC(=O)N(c4nnc(C(C)C)s4)C3)CC2)n[nH]1.
What is the InChIKey of 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is JZQDXKYHIJQBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2S/c1-10(2)16-22-23-18(28-16)25-9-13(8-14(25)26)17(27)24-6-4-12(5-7-24)15-19-11(3)20-21-15/h10,12-13H,4-9H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 403.51 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 155504376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).