1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

C16H23N3O3S — CID 56786194

IUPAC1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCCN1CCCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-9-4-10-18(12-11-17)16(20)13(2)23-15-7-5-14(6-8-15)19(21)22/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyMTTVFEFLCMAPBQ-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one

1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (PubChem CID 56786194) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
PubChem CID56786194
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
SMILESCCN1CCCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H23N3O3S/c1-3-17-9-4-10-18(12-11-17)16(20)13(2)23-15-7-5-14(6-8-15)19(21)22/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyMTTVFEFLCMAPBQ-UHFFFAOYSA-N
XLogP2.63
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.63
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'}

Analyze 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909
2-(4-nitrophenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 84964342
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 71845715
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119410383
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one;hydrochloride
CID 119593855
1-[2-(4-nitrophenyl)sulfanylpropanoyl]-N-pentylpiperidine-4-carboxamide
CID 55692297
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 120655579
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
2-(4-nitrophenyl)sulfanyl-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 86971236
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one (CID 56786194) is 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is CCN1CCCN(C(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
The InChIKey is MTTVFEFLCMAPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-17-9-4-10-18(12-11-17)16(20)13(2)23-15-7-5-14(6-8-15)19(21)22/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one?
1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one has a molecular weight of 337.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 56786194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).