N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide

C17H23N3O3S — CID 136546440

IUPACN-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCCC2(CCSC2)C1
InChIInChI=1S/C17H23N3O3S/c1-13(19-8-3-6-17(11-19)7-9-24-12-17)16(21)18-14-4-2-5-15(10-14)20(22)23/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H,18,21)
InChIKeyTYMIAHDBHJTQKQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.14
Rot. Bonds4

About N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide

N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide (PubChem CID 136546440) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide
PubChem CID136546440
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide
SMILESCC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCCC2(CCSC2)C1
InChIInChI=1S/C17H23N3O3S/c1-13(19-8-3-6-17(11-19)7-9-24-12-17)16(21)18-14-4-2-5-15(10-14)20(22)23/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H,18,21)
InChIKeyTYMIAHDBHJTQKQ-UHFFFAOYSA-N
XLogP3.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46563172
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-nitrophenyl)propanamide
CID 60510193
5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
CID 49448351
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide?
The IUPAC name of N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide (CID 136546440) is N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide is CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCCC2(CCSC2)C1.
What is the InChIKey of N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide?
The InChIKey is TYMIAHDBHJTQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(19-8-3-6-17(11-19)7-9-24-12-17)16(21)18-14-4-2-5-15(10-14)20(22)23/h2,4-5,10,13H,3,6-9,11-12H2,1H3,(H,18,21).
What are the key properties of N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide?
N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide has a molecular weight of 349.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide is sourced from PubChem (CID 136546440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).