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

C22H25N3O5S2 — CID 53087948

IUPACN-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1
InChIInChI=1S/C22H25N3O5S2/c1-23(17-5-3-2-4-6-17)22(27)16-25-19-15-18(7-8-20(19)31-14-9-21(25)26)32(28,29)24-10-12-30-13-11-24/h2-8,15H,9-14,16H2,1H3
InChIKeyGYKGIBABTDJCKC-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.20
Rot. Bonds5

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

N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (PubChem CID 53087948) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
PubChem CID53087948
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESCN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1
InChIInChI=1S/C22H25N3O5S2/c1-23(17-5-3-2-4-6-17)22(27)16-25-19-15-18(7-8-20(19)31-14-9-21(25)26)32(28,29)24-10-12-30-13-11-24/h2-8,15H,9-14,16H2,1H3
InChIKeyGYKGIBABTDJCKC-UHFFFAOYSA-N
XLogP2.20
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 53087935
N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53008309
N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087910
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
CID 53008310

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The IUPAC name of N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (CID 53087948) is N-methyl-2-(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-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The canonical SMILES for N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is CN(C(=O)CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1.
What is the InChIKey of N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The InChIKey is GYKGIBABTDJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-23(17-5-3-2-4-6-17)22(27)16-25-19-15-18(7-8-20(19)31-14-9-21(25)26)32(28,29)24-10-12-30-13-11-24/h2-8,15H,9-14,16H2,1H3.
What are the key properties of N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide has a molecular weight of 475.59 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is sourced from PubChem (CID 53087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).