[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone

C22H22ClN3O5S — CID 42773603

IUPAC[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCSC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC3)c1
InChIInChI=1S/C22H22ClN3O5S/c1-31-17-4-2-3-15(13-17)20(27)25-11-12-32-22(25)7-9-24(10-8-22)21(28)18-6-5-16(26(29)30)14-19(18)23/h2-6,13-14H,7-12H2,1H3
InChIKeyJAVOFRMBLDUCFF-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.08
Rot. Bonds4

About [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone

[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone (PubChem CID 42773603) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
PubChem CID42773603
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCSC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC3)c1
InChIInChI=1S/C22H22ClN3O5S/c1-31-17-4-2-3-15(13-17)20(27)25-11-12-32-22(25)7-9-24(10-8-22)21(28)18-6-5-16(26(29)30)14-19(18)23/h2-6,13-14H,7-12H2,1H3
InChIKeyJAVOFRMBLDUCFF-UHFFFAOYSA-N
XLogP4.08
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)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

(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
(3-methoxyphenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4004562
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
cyclopropyl-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3986308
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
[8-(2,4-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-phenylmethanone
CID 4590316
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156

Frequently Asked Questions

What is the IUPAC name of [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone (CID 42773603) is [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCSC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC3)c1.
What is the InChIKey of [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone?
The InChIKey is JAVOFRMBLDUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-31-17-4-2-3-15(13-17)20(27)25-11-12-32-22(25)7-9-24(10-8-22)21(28)18-6-5-16(26(29)30)14-19(18)23/h2-6,13-14H,7-12H2,1H3.
What are the key properties of [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone?
[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone has a molecular weight of 475.95 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 42773603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).