N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C21H25N3O6S2 — CID 93059500

IUPACN-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@@H]1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C21H25N3O6S2/c1-15-14-31-19-5-4-17(32(27,28)23-6-9-29-10-7-23)11-18(19)24(21(15)26)13-20(25)22-12-16-3-2-8-30-16/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyMYJZHTIKWIVMDO-OAHLLOKOSA-N
MW479.58 g/mol
LogP1.69
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 93059500) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID93059500
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@@H]1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C21H25N3O6S2/c1-15-14-31-19-5-4-17(32(27,28)23-6-9-29-10-7-23)11-18(19)24(21(15)26)13-20(25)22-12-16-3-2-8-30-16/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyMYJZHTIKWIVMDO-OAHLLOKOSA-N
XLogP1.69
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
CID 53008310
N-methyl-2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
CID 53008309
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-[(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-(3-chloro-2-methylphenyl)-2-(3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008286
2-chloro-N-(furan-2-ylmethyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1107138
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 95074518
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
N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20968190

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of 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) is N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is C[C@@H]1CSc2ccc(S(=O)(=O)N3CCOCC3)cc2N(CC(=O)NCc2ccco2)C1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is MYJZHTIKWIVMDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-15-14-31-19-5-4-17(32(27,28)23-6-9-29-10-7-23)11-18(19)24(21(15)26)13-20(25)22-12-16-3-2-8-30-16/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(3S)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 93059500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).