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

C31H34N2O2S — CID 3013433

IUPAC7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCSCC4)cc2)CCO3)cc1
InChIInChI=1S/C31H34N2O2S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-16-35-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-17-36-18-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)
InChIKeyHJPAWRVVDXJZRN-UHFFFAOYSA-N
MW498.69 g/mol
LogP6.79
Rot. Bonds6

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

7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 3013433) has the molecular formula C31H34N2O2S and a molecular weight of 498.69 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID3013433
Molecular FormulaC31H34N2O2S
Molecular Weight498.69 g/mol
Exact Mass498.23
IUPAC Name7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCSCC4)cc2)CCO3)cc1
InChIInChI=1S/C31H34N2O2S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-16-35-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-17-36-18-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)
InChIKeyHJPAWRVVDXJZRN-UHFFFAOYSA-N
XLogP6.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472670
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
CID 23158795

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 3013433) is 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCSCC4)cc2)CCO3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is HJPAWRVVDXJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-16-35-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-17-36-18-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34).
What are the key properties of 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 498.69 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 3013433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).