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

C24H26N2O3S — CID 42664798

IUPAC(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-29-21-10-6-5-9-20(21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-11-19-7-3-2-4-8-19/h2-12H,13-18H2,1H3/b12-11+
InChIKeyPJFHOQOPZRWVQL-VAWYXSNFSA-N
MW422.55 g/mol
LogP3.92
Rot. Bonds4

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

(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 42664798) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
PubChem CID42664798
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-29-21-10-6-5-9-20(21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-11-19-7-3-2-4-8-19/h2-12H,13-18H2,1H3/b12-11+
InChIKeyPJFHOQOPZRWVQL-VAWYXSNFSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-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-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156
[8-(2,4-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-phenylmethanone
CID 4590316
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
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3981128
(2-methoxyphenyl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764624
(2-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4177112
[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 42773822
1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 42774000
4-(2-fluorobenzoyl)-N-(2-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5028665

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one (CID 42664798) is (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one is COc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PJFHOQOPZRWVQL-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-29-21-10-6-5-9-20(21)23(28)25-15-13-24(14-16-25)26(17-18-30-24)22(27)12-11-19-7-3-2-4-8-19/h2-12H,13-18H2,1H3/b12-11+.
What are the key properties of (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one?
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 422.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42664798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).