N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C32H36N2O2S — CID 54385937

IUPACN-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC4SCCC(C)(N)C4C)cc2)CCO3)cc1
InChIInChI=1S/C32H36N2O2S/c1-21-4-8-24(9-5-21)25-10-13-29-27(19-25)20-26(14-16-36-29)31(35)34-28-11-6-23(7-12-28)18-30-22(2)32(3,33)15-17-37-30/h4-13,19-20,22,30H,14-18,33H2,1-3H3,(H,34,35)
InChIKeyVDFSPYOAQDDLKT-UHFFFAOYSA-N
MW512.72 g/mol
LogP6.87
Rot. Bonds5

About N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 54385937) has the molecular formula C32H36N2O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID54385937
Molecular FormulaC32H36N2O2S
Molecular Weight512.72 g/mol
Exact Mass512.25
IUPAC NameN-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC4SCCC(C)(N)C4C)cc2)CCO3)cc1
InChIInChI=1S/C32H36N2O2S/c1-21-4-8-24(9-5-21)25-10-13-29-27(19-25)20-26(14-16-36-29)31(35)34-28-11-6-23(7-12-28)18-30-22(2)32(3,33)15-17-37-30/h4-13,19-20,22,30H,14-18,33H2,1-3H3,(H,34,35)
InChIKeyVDFSPYOAQDDLKT-UHFFFAOYSA-N
XLogP6.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
CID 22990217
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
[4-[[7-(4-chlorophenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-oxo-pentylphosphanium
CID 57002191

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 54385937) is N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CC4SCCC(C)(N)C4C)cc2)CCO3)cc1.
What is the InChIKey of N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is VDFSPYOAQDDLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2S/c1-21-4-8-24(9-5-21)25-10-13-29-27(19-25)20-26(14-16-36-29)31(35)34-28-11-6-23(7-12-28)18-30-22(2)32(3,33)15-17-37-30/h4-13,19-20,22,30H,14-18,33H2,1-3H3,(H,34,35).
What are the key properties of N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 512.72 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 54385937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).