1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one

C22H31N3O4S — CID 4543860

IUPAC1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H31N3O4S/c1-2-3-4-5-6-10-20(26)23-13-11-22(12-14-23)24(15-16-30-22)21(27)18-8-7-9-19(17-18)25(28)29/h7-9,17H,2-6,10-16H2,1H3
InChIKeyHJRAYFRXRITJOO-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.46
Rot. Bonds8

About 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one

1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one (PubChem CID 4543860) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
PubChem CID4543860
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H31N3O4S/c1-2-3-4-5-6-10-20(26)23-13-11-22(12-14-23)24(15-16-30-22)21(27)18-8-7-9-19(17-18)25(28)29/h7-9,17H,2-6,10-16H2,1H3
InChIKeyHJRAYFRXRITJOO-UHFFFAOYSA-N
XLogP4.46
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3-nitrobenzoyl)-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

1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
CID 3566941

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The IUPAC name of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one (CID 4543860) is 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one.
What is the SMILES notation for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The canonical SMILES for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one is CCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
The InChIKey is HJRAYFRXRITJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-2-3-4-5-6-10-20(26)23-13-11-22(12-14-23)24(15-16-30-22)21(27)18-8-7-9-19(17-18)25(28)29/h7-9,17H,2-6,10-16H2,1H3.
What are the key properties of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one?
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one has a molecular weight of 433.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one is sourced from PubChem (CID 4543860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).