N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

C18H18N2O4S — CID 3239475

IUPACN-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-17(19-12-14-6-2-1-3-7-14)13-20-15-8-4-5-9-16(15)25(23,24)11-10-18(20)22/h1-9H,10-13H2,(H,19,21)
InChIKeyQUBRRWGAYCXDLY-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.51
Rot. Bonds4

About N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 3239475) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID3239475
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C18H18N2O4S/c21-17(19-12-14-6-2-1-3-7-14)13-20-15-8-4-5-9-16(15)25(23,24)11-10-18(20)22/h1-9H,10-13H2,(H,19,21)
InChIKeyQUBRRWGAYCXDLY-UHFFFAOYSA-N
XLogP1.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 3239475) is N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is QUBRRWGAYCXDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(19-12-14-6-2-1-3-7-14)13-20-15-8-4-5-9-16(15)25(23,24)11-10-18(20)22/h1-9H,10-13H2,(H,19,21).
What are the key properties of N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3239475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).