(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

C19H20N2O3S — CID 90629388

IUPAC(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O3S/c1-14-7-8-16(13-17(14)21(23)24)19(22)20-10-9-18(25-12-11-20)15-5-3-2-4-6-15/h2-8,13,18H,9-12H2,1H3
InChIKeyOISCDAZLYCCHDW-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.22
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 90629388) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID90629388
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O3S/c1-14-7-8-16(13-17(14)21(23)24)19(22)20-10-9-18(25-12-11-20)15-5-3-2-4-6-15/h2-8,13,18H,9-12H2,1H3
InChIKeyOISCDAZLYCCHDW-UHFFFAOYSA-N
XLogP4.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.22
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

[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
2-(2-nitrophenyl)-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629497
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 90629388) is (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is Cc1ccc(C(=O)N2CCSC(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is OISCDAZLYCCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-14-7-8-16(13-17(14)21(23)24)19(22)20-10-9-18(25-12-11-20)15-5-3-2-4-6-15/h2-8,13,18H,9-12H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
(4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 356.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90629388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).