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

C22H18ClN3O4S — CID 22553286

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-29-17-11-18(30-2)15(10-14(17)23)25-20(27)12-26-16-7-5-9-24-21(16)31-19-8-4-3-6-13(19)22(26)28/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyAMMNTWVSGRAIEB-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.50
Rot. Bonds5

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

N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (PubChem CID 22553286) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
PubChem CID22553286
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-29-17-11-18(30-2)15(10-14(17)23)25-20(27)12-26-16-7-5-9-24-21(16)31-19-8-4-3-6-13(19)22(26)28/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyAMMNTWVSGRAIEB-UHFFFAOYSA-N
XLogP4.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 22553337
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 18292290

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide (CID 22553286) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is COc1cc(OC)c(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
The InChIKey is AMMNTWVSGRAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-29-17-11-18(30-2)15(10-14(17)23)25-20(27)12-26-16-7-5-9-24-21(16)31-19-8-4-3-6-13(19)22(26)28/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide has a molecular weight of 455.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 22553286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).