(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

C16H23N5O2S — CID 95621167

IUPAC(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCn1c([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)C2)n[nH]c1=S
InChIInChI=1S/C16H23N5O2S/c1-19-14(17-18-16(19)24)10-3-2-6-20(8-10)15(23)11-7-13(22)21(9-11)12-4-5-12/h10-12H,2-9H2,1H3,(H,18,24)/t10-,11+/m1/s1
InChIKeyQVUYYRKZKXDGSL-MNOVXSKESA-N
MW349.46 g/mol
LogP1.19
Rot. Bonds3

About (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 95621167) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID95621167
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
SMILESCn1c([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)C2)n[nH]c1=S
InChIInChI=1S/C16H23N5O2S/c1-19-14(17-18-16(19)24)10-3-2-6-20(8-10)15(23)11-7-13(22)21(9-11)12-4-5-12/h10-12H,2-9H2,1H3,(H,18,24)/t10-,11+/m1/s1
InChIKeyQVUYYRKZKXDGSL-MNOVXSKESA-N
XLogP1.19
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-4-[3-(5-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 71926859
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
(4R)-1-cyclopropyl-4-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 94526728
(4S)-4-(azocane-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one
CID 99805761
(4R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 51590631
1-cyclopropyl-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43422106
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
(4S)-1-cyclopropyl-4-[(3R)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95734723
4-(3-aminopiperidine-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one;hydrochloride
CID 119377515
(4R)-1-cyclopentyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9364632

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one (CID 95621167) is (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one is Cn1c([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C4CC4)C3)C2)n[nH]c1=S.
What is the InChIKey of (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is QVUYYRKZKXDGSL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-19-14(17-18-16(19)24)10-3-2-6-20(8-10)15(23)11-7-13(22)21(9-11)12-4-5-12/h10-12H,2-9H2,1H3,(H,18,24)/t10-,11+/m1/s1.
What are the key properties of (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 349.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 95621167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).