N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C23H33N3O4S2 — CID 93059453

IUPACN-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)N3CCCC3)cc2N(CC(=O)N(C)C2CCCCC2)C1=O
InChIInChI=1S/C23H33N3O4S2/c1-17-16-31-21-11-10-19(32(29,30)25-12-6-7-13-25)14-20(21)26(23(17)28)15-22(27)24(2)18-8-4-3-5-9-18/h10-11,14,17-18H,3-9,12-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyGGDGEXJPIPZVMN-KRWDZBQOSA-N
MW479.67 g/mol
LogP3.34
Rot. Bonds5

About N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 93059453) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID93059453
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC NameN-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)N3CCCC3)cc2N(CC(=O)N(C)C2CCCCC2)C1=O
InChIInChI=1S/C23H33N3O4S2/c1-17-16-31-21-11-10-19(32(29,30)25-12-6-7-13-25)14-20(21)26(23(17)28)15-22(27)24(2)18-8-4-3-5-9-18/h10-11,14,17-18H,3-9,12-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyGGDGEXJPIPZVMN-KRWDZBQOSA-N
XLogP3.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
2-(3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
CID 53008310
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-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
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-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
(6aS)-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
CID 93059828
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of 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) is N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is C[C@H]1CSc2ccc(S(=O)(=O)N3CCCC3)cc2N(CC(=O)N(C)C2CCCCC2)C1=O.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is GGDGEXJPIPZVMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-17-16-31-21-11-10-19(32(29,30)25-12-6-7-13-25)14-20(21)26(23(17)28)15-22(27)24(2)18-8-4-3-5-9-18/h10-11,14,17-18H,3-9,12-13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 479.67 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[(3R)-3-methyl-4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 93059453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).