N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C22H33N3O4S2 — CID 93059570

IUPACN-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)C[C@H](C)S3)CC1
InChIInChI=1S/C22H33N3O4S2/c1-15-8-10-24(11-9-15)31(28,29)17-6-7-19-18(13-17)25(21(27)12-16(2)30-19)14-20(26)23-22(3,4)5/h6-7,13,15-16H,8-12,14H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyNGFVDIXCOLVHJJ-INIZCTEOSA-N
MW467.66 g/mol
LogP3.24
Rot. Bonds4

About N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 93059570) has the molecular formula C22H33N3O4S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID93059570
Molecular FormulaC22H33N3O4S2
Molecular Weight467.66 g/mol
Exact Mass467.19
IUPAC NameN-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)C[C@H](C)S3)CC1
InChIInChI=1S/C22H33N3O4S2/c1-15-8-10-24(11-9-15)31(28,29)17-6-7-19-18(13-17)25(21(27)12-16(2)30-19)14-20(26)23-22(3,4)5/h6-7,13,15-16H,8-12,14H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyNGFVDIXCOLVHJJ-INIZCTEOSA-N
XLogP3.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059588
N-(4-ethylphenyl)-2-[2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 53087963
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059594
N-(2-methoxyphenyl)-2-[(2R)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059595
N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53008313
N-benzyl-2-[(2S)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059545
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723
N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 22576846
methyl 2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 20917549
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92504490
2-[7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53087930

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 93059570) is N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)C[C@H](C)S3)CC1.
What is the InChIKey of N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is NGFVDIXCOLVHJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H33N3O4S2/c1-15-8-10-24(11-9-15)31(28,29)17-6-7-19-18(13-17)25(21(27)12-16(2)30-19)14-20(26)23-22(3,4)5/h6-7,13,15-16H,8-12,14H2,1-5H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 467.66 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2S)-2-methyl-7-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 93059570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).