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

C17H24N2O4S — CID 5308635

IUPACN-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N2O4S/c1-5-12(2)18-15(20)11-19-13-8-6-7-9-14(13)24(22,23)17(3,4)10-16(19)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,20)
InChIKeyHAQWUGSSPOQVQW-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.89
Rot. Bonds4

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

N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 5308635) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID5308635
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N2O4S/c1-5-12(2)18-15(20)11-19-13-8-6-7-9-14(13)24(22,23)17(3,4)10-16(19)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,20)
InChIKeyHAQWUGSSPOQVQW-UHFFFAOYSA-N
XLogP1.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 5308635) is N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is CCC(C)NC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is HAQWUGSSPOQVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-5-12(2)18-15(20)11-19-13-8-6-7-9-14(13)24(22,23)17(3,4)10-16(19)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,20).
What are the key properties of N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 352.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 5308635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).