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

C16H19N3O4S — CID 42773830

IUPAC1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-12(20)17-7-5-16(6-8-17)18(9-10-24-16)15(21)13-3-2-4-14(11-13)19(22)23/h2-4,11H,5-10H2,1H3
InChIKeyGJPIYMOLUWIQSE-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.12
Rot. Bonds2

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

1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 42773830) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID42773830
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S/c1-12(20)17-7-5-16(6-8-17)18(9-10-24-16)15(21)13-3-2-4-14(11-13)19(22)23/h2-4,11H,5-10H2,1H3
InChIKeyGJPIYMOLUWIQSE-UHFFFAOYSA-N
XLogP2.12
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.12
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

N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
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
4-(3-fluorobenzoyl)-N,N-dimethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4032810
[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 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 42773830) is 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is GJPIYMOLUWIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12(20)17-7-5-16(6-8-17)18(9-10-24-16)15(21)13-3-2-4-14(11-13)19(22)23/h2-4,11H,5-10H2,1H3.
What are the key properties of 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone?
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 349.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 42773830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).