2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide

C22H26N2O2S — CID 3675903

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)cc1
InChIInChI=1S/C22H26N2O2S/c1-16-8-10-17(11-9-16)12-13-23-20(25)15-24-18-6-4-5-7-19(18)27-22(2,3)14-21(24)26/h4-11H,12-15H2,1-3H3,(H,23,25)
InChIKeyCUIIYJHHTBHLIX-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.96
Rot. Bonds5

About 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide (PubChem CID 3675903) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
PubChem CID3675903
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)cc1
InChIInChI=1S/C22H26N2O2S/c1-16-8-10-17(11-9-16)12-13-23-20(25)15-24-18-6-4-5-7-19(18)27-22(2,3)14-21(24)26/h4-11H,12-15H2,1-3H3,(H,23,25)
InChIKeyCUIIYJHHTBHLIX-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262031
N-cyclopropyl-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
CID 46260569
methyl 4-[2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]ethyl]benzoate
CID 36774416
N-[2-(4-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3660987
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 122176140
2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[2-(4-methylphenyl)ethyl]acetamide
CID 22577582
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 92524494
2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
CID 27444534

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide (CID 3675903) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide is Cc1ccc(CCNC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)cc1.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide?
The InChIKey is CUIIYJHHTBHLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-16-8-10-17(11-9-16)12-13-23-20(25)15-24-18-6-4-5-7-19(18)27-22(2,3)14-21(24)26/h4-11H,12-15H2,1-3H3,(H,23,25).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide has a molecular weight of 382.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[2-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 3675903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).