ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C31H30N2O3S — CID 145277824

IUPACethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC.COc1ccc(Cc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)c2)cc1
InChIInChI=1S/C29H24N2O3S.C2H6/c1-34-23-12-9-19(10-13-23)15-20-5-4-6-21(16-20)18-30-28(32)22-11-14-27-25(17-22)31-29(33)24-7-2-3-8-26(24)35-27;1-2/h2-14,16-17H,15,18H2,1H3,(H,30,32)(H,31,33);1-2H3
InChIKeySPFCYEXCVRDFIR-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.96
Rot. Bonds6

About ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277824) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145277824
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Nameethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC.COc1ccc(Cc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)c2)cc1
InChIInChI=1S/C29H24N2O3S.C2H6/c1-34-23-12-9-19(10-13-23)15-20-5-4-6-21(16-20)18-30-28(32)22-11-14-27-25(17-22)31-29(33)24-7-2-3-8-26(24)35-27;1-2/h2-14,16-17H,15,18H2,1H3,(H,30,32)(H,31,33);1-2H3
InChIKeySPFCYEXCVRDFIR-UHFFFAOYSA-N
XLogP6.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 144786147
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126716873
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277824) is ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC.COc1ccc(Cc2cccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)c2)cc1.
What is the InChIKey of ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SPFCYEXCVRDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S.C2H6/c1-34-23-12-9-19(10-13-23)15-20-5-4-6-21(16-20)18-30-28(32)22-11-14-27-25(17-22)31-29(33)24-7-2-3-8-26(24)35-27;1-2/h2-14,16-17H,15,18H2,1H3,(H,30,32)(H,31,33);1-2H3.
What are the key properties of ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).