2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide

C16H22N2O3S — CID 20967438

IUPAC2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-16(2)10-15(20)18(11-14(19)17-8-9-21-3)12-6-4-5-7-13(12)22-16/h4-7H,8-11H2,1-3H3,(H,17,19)
InChIKeyULJYUNZQEZDLLT-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.06
Rot. Bonds5

About 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide

2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 20967438) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
PubChem CID20967438
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-16(2)10-15(20)18(11-14(19)17-8-9-21-3)12-6-4-5-7-13(12)22-16/h4-7H,8-11H2,1-3H3,(H,17,19)
InChIKeyULJYUNZQEZDLLT-UHFFFAOYSA-N
XLogP2.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetic acid
CID 2728645
2-(2-Methoxy-ethylamino)-1-phenothiazin-10-yl-ethanone
CID 3215288
N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(3-methylbutyl)acetamide
CID 3237413
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
ethyl 4-[(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]piperazine-1-carboxylate
CID 3244889
2-(2,6-dimethylmorpholin-4-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 3900118
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 5308107
ethyl 4-{[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]amino}piperidine-1-carboxylate
CID 5308262
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 5308982
N-benzyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5309871
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]acetamide
CID 56673731

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide (CID 20967438) is 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CC(C)(C)Sc2ccccc21.
What is the InChIKey of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is ULJYUNZQEZDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-16(2)10-15(20)18(11-14(19)17-8-9-21-3)12-6-4-5-7-13(12)22-16/h4-7H,8-11H2,1-3H3,(H,17,19).
What are the key properties of 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 322.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 20967438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).