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

C20H29N3O4S2 — CID 50799945

IUPAC2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C20H29N3O4S2/c1-14(2)21-19(24)13-23-17-12-16(29(26,27)22-9-5-4-6-10-22)7-8-18(17)28-15(3)11-20(23)25/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3,(H,21,24)
InChIKeyFDYRUZRVCJNCES-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.60
Rot. Bonds5

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

2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide (PubChem CID 50799945) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
PubChem CID50799945
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC Name2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C20H29N3O4S2/c1-14(2)21-19(24)13-23-17-12-16(29(26,27)22-9-5-4-6-10-22)7-8-18(17)28-15(3)11-20(23)25/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3,(H,21,24)
InChIKeyFDYRUZRVCJNCES-UHFFFAOYSA-N
XLogP2.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Ethylphenyl)-2-[4-oxo-7-(pyrrolidine-1-sulfonyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL]acetamide
CID 16029493
N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
N-{3-[cyclohexyl(methyl)amino]propyl}-2-(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239303
2-(carbamoylamino)-4-methylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)butanamide
CID 3487774
N-[3-(3,5-Dimethylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 3491528
2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 3553889
N-[3-(2-Methylpiperidin-1-YL)propyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4101214
N-[2-(2,6-Dimethylpiperidin-1-YL)ethyl]-2-{6-[(4-methylpiperidin-1-YL)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-YL}acetamide
CID 4151783
N-[3-(4-Methylpiperidin-1-YL)propyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 4161892
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 4455218
2-(4-acetylpiperazin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 4833203
N-(3-methoxypropyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 5052954

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide (CID 50799945) is 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)CN1C(=O)CC(C)Sc2ccc(S(=O)(=O)N3CCCCC3)cc21.
What is the InChIKey of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
The InChIKey is FDYRUZRVCJNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-14(2)21-19(24)13-23-17-12-16(29(26,27)22-9-5-4-6-10-22)7-8-18(17)28-15(3)11-20(23)25/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3,(H,21,24).
What are the key properties of 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide?
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide has a molecular weight of 439.60 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 50799945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).