[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone

C22H21N3O6S — CID 5233440

IUPAC[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O6S/c26-20(16-3-6-18-19(13-16)31-14-30-18)23-9-7-22(8-10-23)24(11-12-32-22)21(27)15-1-4-17(5-2-15)25(28)29/h1-6,13H,7-12,14H2
InChIKeyFZMVAZQTPZFDOE-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.14
Rot. Bonds3

About [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone

[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone (PubChem CID 5233440) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
PubChem CID5233440
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O6S/c26-20(16-3-6-18-19(13-16)31-14-30-18)23-9-7-22(8-10-23)24(11-12-32-22)21(27)15-1-4-17(5-2-15)25(28)29/h1-6,13H,7-12,14H2
InChIKeyFZMVAZQTPZFDOE-UHFFFAOYSA-N
XLogP3.14
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4527447
2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 4242317
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160

Frequently Asked Questions

What is the IUPAC name of [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone (CID 5233440) is [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone?
The InChIKey is FZMVAZQTPZFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-20(16-3-6-18-19(13-16)31-14-30-18)23-9-7-22(8-10-23)24(11-12-32-22)21(27)15-1-4-17(5-2-15)25(28)29/h1-6,13H,7-12,14H2.
What are the key properties of [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone?
[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone has a molecular weight of 455.49 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5233440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).