2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C19H25N3O4S — CID 4242317

IUPAC2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N3O4S/c1-18(2,3)17(24)20-10-8-19(9-11-20)21(12-13-27-19)16(23)14-4-6-15(7-5-14)22(25)26/h4-7H,8-13H2,1-3H3
InChIKeyWPGZSZRMBKUFDL-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.15
Rot. Bonds2

About 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 4242317) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID4242317
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H25N3O4S/c1-18(2,3)17(24)20-10-8-19(9-11-20)21(12-13-27-19)16(23)14-4-6-15(7-5-14)22(25)26/h4-7H,8-13H2,1-3H3
InChIKeyWPGZSZRMBKUFDL-UHFFFAOYSA-N
XLogP3.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.15
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

[8-(1,3-benzodioxole-5-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-nitrophenyl)methanone
CID 5233440
1-[4-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 169318628
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3248136
1-(4-acetyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318639
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
[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
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 4242317) is 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CC(C)(C)C(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is WPGZSZRMBKUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-18(2,3)17(24)20-10-8-19(9-11-20)21(12-13-27-19)16(23)14-4-6-15(7-5-14)22(25)26/h4-7H,8-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 391.49 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 4242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).