3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C24H32N4O2S — CID 72689625

IUPAC3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1c(C2CCN(C(=O)C=Cc3cccc(OC4CCCC4)c3)CC2)n[nH]c1=S
InChIInChI=1S/C24H32N4O2S/c1-17(2)28-23(25-26-24(28)31)19-12-14-27(15-13-19)22(29)11-10-18-6-5-9-21(16-18)30-20-7-3-4-8-20/h5-6,9-11,16-17,19-20H,3-4,7-8,12-15H2,1-2H3,(H,26,31)
InChIKeyVXQLUDWVUWFHHM-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.26
Rot. Bonds6

About 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 72689625) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID72689625
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1c(C2CCN(C(=O)C=Cc3cccc(OC4CCCC4)c3)CC2)n[nH]c1=S
InChIInChI=1S/C24H32N4O2S/c1-17(2)28-23(25-26-24(28)31)19-12-14-27(15-13-19)22(29)11-10-18-6-5-9-21(16-18)30-20-7-3-4-8-20/h5-6,9-11,16-17,19-20H,3-4,7-8,12-15H2,1-2H3,(H,26,31)
InChIKeyVXQLUDWVUWFHHM-UHFFFAOYSA-N
XLogP5.26
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689607
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 72688380
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
2-[1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165268
3-[5-(4-fluorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688427
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 84563478
(E)-3-(3-cyclohexyloxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 167901824
(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225
4-[3-(3-cyclopentyloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126792204

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 72689625) is 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is CC(C)n1c(C2CCN(C(=O)C=Cc3cccc(OC4CCCC4)c3)CC2)n[nH]c1=S.
What is the InChIKey of 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VXQLUDWVUWFHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-17(2)28-23(25-26-24(28)31)19-12-14-27(15-13-19)22(29)11-10-18-6-5-9-21(16-18)30-20-7-3-4-8-20/h5-6,9-11,16-17,19-20H,3-4,7-8,12-15H2,1-2H3,(H,26,31).
What are the key properties of 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 440.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72689625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).