[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone

C23H25N3O4S — CID 3672231

IUPAC[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C23H25N3O4S/c1-16-3-6-18(7-4-16)22(28)25-13-14-31-23(25)9-11-24(12-10-23)21(27)19-8-5-17(2)20(15-19)26(29)30/h3-8,15H,9-14H2,1-2H3
InChIKeyIVSKVUGNBOXRIN-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.03
Rot. Bonds3

About [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone

[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone (PubChem CID 3672231) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
PubChem CID3672231
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C23H25N3O4S/c1-16-3-6-18(7-4-16)22(28)25-13-14-31-23(25)9-11-24(12-10-23)21(27)19-8-5-17(2)20(15-19)26(29)30/h3-8,15H,9-14H2,1-2H3
InChIKeyIVSKVUGNBOXRIN-UHFFFAOYSA-N
XLogP4.03
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone 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

[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
CID 5233440
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 4242317
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111

Frequently Asked Questions

What is the IUPAC name of [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone (CID 3672231) is [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCSC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone?
The InChIKey is IVSKVUGNBOXRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-3-6-18(7-4-16)22(28)25-13-14-31-23(25)9-11-24(12-10-23)21(27)19-8-5-17(2)20(15-19)26(29)30/h3-8,15H,9-14H2,1-2H3.
What are the key properties of [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone?
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone has a molecular weight of 439.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 3672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).