1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one

C24H34N2O2S — CID 6187833

IUPAC1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H34N2O2S/c1-2-3-4-5-9-12-22(27)25-17-15-24(16-18-25)26(19-20-29-24)23(28)14-13-21-10-7-6-8-11-21/h6-8,10-11,13-14H,2-5,9,12,15-20H2,1H3/b14-13+
InChIKeyMVWJTNCRPOEWAJ-BUHFOSPRSA-N
MW414.62 g/mol
LogP4.95
Rot. Bonds8

About 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one

1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one (PubChem CID 6187833) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
PubChem CID6187833
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC Name1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H34N2O2S/c1-2-3-4-5-9-12-22(27)25-17-15-24(16-18-25)26(19-20-29-24)23(28)14-13-21-10-7-6-8-11-21/h6-8,10-11,13-14H,2-5,9,12,15-20H2,1H3/b14-13+
InChIKeyMVWJTNCRPOEWAJ-BUHFOSPRSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
CID 42664798
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837
N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3916921
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
CID 4031387
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]decan-1-one
CID 3945946
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3981128
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 3914002
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one (CID 6187833) is 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one is CCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The InChIKey is MVWJTNCRPOEWAJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-2-3-4-5-9-12-22(27)25-17-15-24(16-18-25)26(19-20-29-24)23(28)14-13-21-10-7-6-8-11-21/h6-8,10-11,13-14H,2-5,9,12,15-20H2,1H3/b14-13+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one has a molecular weight of 414.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one is sourced from PubChem (CID 6187833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).