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

C19H27N3O5S2 — CID 53008310

IUPAC2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)C(C)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C19H27N3O5S2/c1-13(2)20-18(23)11-22-16-10-15(29(25,26)21-6-8-27-9-7-21)4-5-17(16)28-12-14(3)19(22)24/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,20,23)
InChIKeyXUVDHAFQIBFDTC-UHFFFAOYSA-N
MW441.58 g/mol
LogP1.31
Rot. Bonds5

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

2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide (PubChem CID 53008310) has the molecular formula C19H27N3O5S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
PubChem CID53008310
Molecular FormulaC19H27N3O5S2
Molecular Weight441.58 g/mol
Exact Mass441.14
IUPAC Name2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)C(C)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C19H27N3O5S2/c1-13(2)20-18(23)11-22-16-10-15(29(25,26)21-6-8-27-9-7-21)4-5-17(16)28-12-14(3)19(22)24/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,20,23)
InChIKeyXUVDHAFQIBFDTC-UHFFFAOYSA-N
XLogP1.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 95074414
N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53008309
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-[(4-methoxyphenyl)methyl]-2-[(3S)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059462
N-(2-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903181
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-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189
2-(6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)-N-propan-2-ylacetamide
CID 53008387
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide (CID 53008310) is 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)CN1C(=O)C(C)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The InChIKey is XUVDHAFQIBFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S2/c1-13(2)20-18(23)11-22-16-10-15(29(25,26)21-6-8-27-9-7-21)4-5-17(16)28-12-14(3)19(22)24/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,20,23).
What are the key properties of 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide has a molecular weight of 441.58 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 53008310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).