2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone

C19H20N2O3S — CID 90629497

IUPAC2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3S/c22-19(14-16-8-4-5-9-17(16)21(23)24)20-11-10-18(25-13-12-20)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyVAZNDCYLBIOPRV-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.84
Rot. Bonds4

About 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone

2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90629497) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
PubChem CID90629497
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3S/c22-19(14-16-8-4-5-9-17(16)21(23)24)20-11-10-18(25-13-12-20)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyVAZNDCYLBIOPRV-UHFFFAOYSA-N
XLogP3.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629388
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 134020582
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829
1-(7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 90629468
1-(7-phenyl-1,4-thiazepan-4-yl)pent-4-en-1-one
CID 73169000
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 103900487
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
1-(4-methylsulfonylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone
CID 51252135
(E)-3-phenyl-1-(7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 90629393
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone (CID 90629497) is 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is VAZNDCYLBIOPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-19(14-16-8-4-5-9-17(16)21(23)24)20-11-10-18(25-13-12-20)15-6-2-1-3-7-15/h1-9,18H,10-14H2.
What are the key properties of 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone?
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 356.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90629497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).