[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

C20H30N4OS — CID 102556929

IUPAC[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
SMILESCC(C)=CC1C(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)C1(C)C
InChIInChI=1S/C20H30N4OS/c1-12(2)10-15-16(20(15,3)4)18(25)23-9-5-6-13(11-23)17-21-22-19(26)24(17)14-7-8-14/h10,13-16H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyYABSOMLHIZSOSZ-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.22
Rot. Bonds4

About [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

[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 (PubChem CID 102556929) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102556929
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name[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
SMILESCC(C)=CC1C(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)C1(C)C
InChIInChI=1S/C20H30N4OS/c1-12(2)10-15-16(20(15,3)4)18(25)23-9-5-6-13(11-23)17-21-22-19(26)24(17)14-7-8-14/h10,13-16H,5-9,11H2,1-4H3,(H,22,26)
InChIKeyYABSOMLHIZSOSZ-UHFFFAOYSA-N
XLogP4.22
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 100879654
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
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
cis-(1R,3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 99805738
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 97104768
[(3R)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 100838496
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736438
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
N-[3-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide
CID 86936616
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
1-[4-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 42930403

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)=CC1C(C(=O)N2CCCC(c3n[nH]c(=S)n3C3CC3)C2)C1(C)C.
What is the InChIKey of [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?
The InChIKey is YABSOMLHIZSOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-12(2)10-15-16(20(15,3)4)18(25)23-9-5-6-13(11-23)17-21-22-19(26)24(17)14-7-8-14/h10,13-16H,5-9,11H2,1-4H3,(H,22,26).
What are the key properties of [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?
[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 has a molecular weight of 374.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102556929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).