N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide

C22H19N3O2S — CID 22553290

IUPACN-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)13-24-20(26)14-25-18-6-4-12-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeySEEFFFQGCCIRTL-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.82
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (PubChem CID 22553290) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
PubChem CID22553290
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC NameN-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)13-24-20(26)14-25-18-6-4-12-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeySEEFFFQGCCIRTL-UHFFFAOYSA-N
XLogP3.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46340998
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553286
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92724954
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (CID 22553290) is N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is Cc1ccc(CNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The InChIKey is SEEFFFQGCCIRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)13-24-20(26)14-25-18-6-4-12-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide has a molecular weight of 389.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 22553290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).