[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone

C18H28N4OS — CID 99581769

IUPAC[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
SMILESCCC1(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)CCCC1
InChIInChI=1S/C18H28N4OS/c1-2-18(9-3-4-10-18)16(23)21-11-5-6-13(12-21)15-19-20-17(24)22(15)14-7-8-14/h13-14H,2-12H2,1H3,(H,20,24)/t13-/m1/s1
InChIKeyCEEQPKVVIMWXDG-CYBMUJFWSA-N
MW348.52 g/mol
LogP3.95
Rot. Bonds4

About [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone

[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone (PubChem CID 99581769) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
PubChem CID99581769
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
SMILESCCC1(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)CCCC1
InChIInChI=1S/C18H28N4OS/c1-2-18(9-3-4-10-18)16(23)21-11-5-6-13(12-21)15-19-20-17(24)22(15)14-7-8-14/h13-14H,2-12H2,1H3,(H,20,24)/t13-/m1/s1
InChIKeyCEEQPKVVIMWXDG-CYBMUJFWSA-N
XLogP3.95
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 97104768
[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 102556929
N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
CID 86936616
(3R)-1-(1-ethylcyclobutanecarbonyl)piperidine-3-carboxylic acid
CID 124576606
(1-ethylcyclopentyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224848
4-[2-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 146087780
3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
CID 4962443
[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949301
(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 95289406
(4-ethylpiperidin-4-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 63127692

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone?
The IUPAC name of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone (CID 99581769) is [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone.
What is the SMILES notation for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone?
The canonical SMILES for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone is CCC1(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3C3CC3)C2)CCCC1.
What is the InChIKey of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone?
The InChIKey is CEEQPKVVIMWXDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-18(9-3-4-10-18)16(23)21-11-5-6-13(12-21)15-19-20-17(24)22(15)14-7-8-14/h13-14H,2-12H2,1H3,(H,20,24)/t13-/m1/s1.
What are the key properties of [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone?
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone has a molecular weight of 348.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone is sourced from PubChem (CID 99581769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).