N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide

C25H23NO2S — CID 18472639

IUPACN-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CO)cc2)CCS3)cc1
InChIInChI=1S/C25H23NO2S/c1-17-2-6-19(7-3-17)20-8-11-24-22(14-20)15-21(12-13-29-24)25(28)26-23-9-4-18(16-27)5-10-23/h2-11,14-15,27H,12-13,16H2,1H3,(H,26,28)
InChIKeyNLHDFDMEKRMWCN-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.67
Rot. Bonds4

About N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide

N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide (PubChem CID 18472639) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide
PubChem CID18472639
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC NameN-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CO)cc2)CCS3)cc1
InChIInChI=1S/C25H23NO2S/c1-17-2-6-19(7-3-17)20-8-11-24-22(14-20)15-21(12-13-29-24)25(28)26-23-9-4-18(16-27)5-10-23/h2-11,14-15,27H,12-13,16H2,1H3,(H,26,28)
InChIKeyNLHDFDMEKRMWCN-UHFFFAOYSA-N
XLogP5.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(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-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
(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-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
5-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1H-indene-2-carboxamide
CID 18472418
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide (CID 18472639) is N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CO)cc2)CCS3)cc1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide?
The InChIKey is NLHDFDMEKRMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-17-2-6-19(7-3-17)20-8-11-24-22(14-20)15-21(12-13-29-24)25(28)26-23-9-4-18(16-27)5-10-23/h2-11,14-15,27H,12-13,16H2,1H3,(H,26,28).
What are the key properties of N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide?
N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzothiepine-4-carboxamide is sourced from PubChem (CID 18472639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).