N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C17H22N4O4S — CID 3877111

IUPACN,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-18(2)16(23)19-8-6-17(7-9-19)20(10-11-26-17)15(22)13-4-3-5-14(12-13)21(24)25/h3-5,12H,6-11H2,1-2H3
InChIKeyRWUIAMHOAUKQLV-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.26
Rot. Bonds2

About N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3877111) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3877111
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-18(2)16(23)19-8-6-17(7-9-19)20(10-11-26-17)15(22)13-4-3-5-14(12-13)21(24)25/h3-5,12H,6-11H2,1-2H3
InChIKeyRWUIAMHOAUKQLV-UHFFFAOYSA-N
XLogP2.26
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.26
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'}

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Related Compounds

1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
4-(3-fluorobenzoyl)-N,N-dimethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4032810
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
[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
[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
CID 42773603
2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 4242317
[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
CID 5233440
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3877111) is N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CN(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is RWUIAMHOAUKQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-18(2)16(23)19-8-6-17(7-9-19)20(10-11-26-17)15(22)13-4-3-5-14(12-13)21(24)25/h3-5,12H,6-11H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3877111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).