N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide

C26H28N2O2S — CID 45237337

IUPACN-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide
SMILESCOc1ccccc1C1CCN(Cc2ccc(NC(C)=O)cc2)c2ccc(C)cc2S1
InChIInChI=1S/C26H28N2O2S/c1-18-8-13-23-26(16-18)31-25(22-6-4-5-7-24(22)30-3)14-15-28(23)17-20-9-11-21(12-10-20)27-19(2)29/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29)
InChIKeyNKUWNOBNWLPAFG-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.21
Rot. Bonds5

About N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide

N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide (PubChem CID 45237337) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide
PubChem CID45237337
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC NameN-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide
SMILESCOc1ccccc1C1CCN(Cc2ccc(NC(C)=O)cc2)c2ccc(C)cc2S1
InChIInChI=1S/C26H28N2O2S/c1-18-8-13-23-26(16-18)31-25(22-6-4-5-7-24(22)30-3)14-15-28(23)17-20-9-11-21(12-10-20)27-19(2)29/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29)
InChIKeyNKUWNOBNWLPAFG-UHFFFAOYSA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

(2R)-2-(2-methoxyphenyl)-8-methyl-5-(quinoxalin-6-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
CID 42485040
2-[4-[[(2S)-2-(2,4-difluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenoxy]ethanol
CID 42480782
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]acetamide
CID 44590474
(2R,3R)-N-(4-acetamidophenyl)-2-(2-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 40863511
4-(2,3-dihydroindol-1-ylmethyl)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43908593
N-(4-acetamidophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 110194272
N-(4-acetamidophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997168
N-(4-acetamidophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 46771578
2-(4-acetamidophenyl)-N-(2-methoxyphenyl)acetamide
CID 17410326
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
N-[4-(2-methoxy-5-methylanilino)phenyl]acetamide
CID 112987716
N-[4-[[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 45207136

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide (CID 45237337) is N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide is COc1ccccc1C1CCN(Cc2ccc(NC(C)=O)cc2)c2ccc(C)cc2S1.
What is the InChIKey of N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide?
The InChIKey is NKUWNOBNWLPAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-18-8-13-23-26(16-18)31-25(22-6-4-5-7-24(22)30-3)14-15-28(23)17-20-9-11-21(12-10-20)27-19(2)29/h4-13,16,25H,14-15,17H2,1-3H3,(H,27,29).
What are the key properties of N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide?
N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide has a molecular weight of 432.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 45237337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).