N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C21H31N3O4S2 — CID 53008313

IUPACN-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H31N3O4S2/c1-3-4-10-22-20(25)15-24-18-14-17(30(27,28)23-11-6-5-7-12-23)8-9-19(18)29-16(2)13-21(24)26/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,25)
InChIKeyYRLVPGOWVFLJRV-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.99
Rot. Bonds7

About N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 53008313) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID53008313
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC NameN-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESCCCCNC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H31N3O4S2/c1-3-4-10-22-20(25)15-24-18-14-17(30(27,28)23-11-6-5-7-12-23)8-9-19(18)29-16(2)13-21(24)26/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,25)
InChIKeyYRLVPGOWVFLJRV-UHFFFAOYSA-N
XLogP2.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(2S)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 93059545
N-cyclohexyl-2-[(2R)-2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 92751856
N-[(4-methoxyphenyl)methyl]-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 22576846
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723
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-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
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-[3-(N-ethylanilino)propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968415
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
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 53008313) is N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is CCCCNC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21.
What is the InChIKey of N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is YRLVPGOWVFLJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-3-4-10-22-20(25)15-24-18-14-17(30(27,28)23-11-6-5-7-12-23)8-9-19(18)29-16(2)13-21(24)26/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 453.63 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 53008313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).