2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide

C19H28N2O5S — CID 5308107

IUPAC2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H28N2O5S/c1-14(2)26-11-7-10-20-17(22)13-21-15-8-5-6-9-16(15)27(24,25)19(3,4)12-18(21)23/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,20,22)
InChIKeySUSYZYMQSIQFKS-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.91
Rot. Bonds7

About 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide

2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 5308107) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID5308107
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H28N2O5S/c1-14(2)26-11-7-10-20-17(22)13-21-15-8-5-6-9-16(15)27(24,25)19(3,4)12-18(21)23/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,20,22)
InChIKeySUSYZYMQSIQFKS-UHFFFAOYSA-N
XLogP1.91
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.91
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-{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
N-benzyl-2-(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239475
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-(2,2-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
N-(4-ethylphenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890355
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(ethylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56659886
N-[4-[(cyclopropylsulfonylamino)methyl]cyclohexyl]-2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)acetamide
CID 56670210
2-(2,2-dimethyl-4-oxo-3H-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56683702
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-phenethylacetamide
CID 20890340
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
2-(1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(4-fluorophenyl)acetamide
CID 20890325

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide (CID 5308107) is 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is SUSYZYMQSIQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14(2)26-11-7-10-20-17(22)13-21-15-8-5-6-9-16(15)27(24,25)19(3,4)12-18(21)23/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,20,22).
What are the key properties of 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide?
2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 396.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 5308107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).