N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide

C23H27N3O5S2 — CID 53008309

IUPACN-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESCC1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)N(C)c2ccccc2)C1=O
InChIInChI=1S/C23H27N3O5S2/c1-17-16-32-21-9-8-19(33(29,30)25-10-12-31-13-11-25)14-20(21)26(23(17)28)15-22(27)24(2)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeySDBCAIJRERGJGR-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.45
Rot. Bonds5

About N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide

N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (PubChem CID 53008309) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
PubChem CID53008309
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC NameN-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESCC1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)N(C)c2ccccc2)C1=O
InChIInChI=1S/C23H27N3O5S2/c1-17-16-32-21-9-8-19(33(29,30)25-10-12-31-13-11-25)14-20(21)26(23(17)28)15-22(27)24(2)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeySDBCAIJRERGJGR-UHFFFAOYSA-N
XLogP2.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53087948
2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
CID 53008310
N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059453
N-cyclohexyl-N-methyl-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008297
N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059500
N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 53087935
N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 95074414
N-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008286
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059462
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The IUPAC name of N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (CID 53008309) is N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The canonical SMILES for N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is CC1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)N(C)c2ccccc2)C1=O.
What is the InChIKey of N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The InChIKey is SDBCAIJRERGJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-17-16-32-21-9-8-19(33(29,30)25-10-12-31-13-11-25)14-20(21)26(23(17)28)15-22(27)24(2)18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide has a molecular weight of 489.62 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is sourced from PubChem (CID 53008309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).