N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C19H20N2O4S — CID 20890340

IUPACN-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-18(20-12-10-15-6-2-1-3-7-15)14-21-16-8-4-5-9-17(16)26(24,25)13-11-19(21)23/h1-9H,10-14H2,(H,20,22)
InChIKeyHHDNFJTVKZUFBB-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.56
Rot. Bonds5

About N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890340) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
PubChem CID20890340
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-18(20-12-10-15-6-2-1-3-7-15)14-21-16-8-4-5-9-17(16)26(24,25)13-11-19(21)23/h1-9H,10-14H2,(H,20,22)
InChIKeyHHDNFJTVKZUFBB-UHFFFAOYSA-N
XLogP1.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890340) is N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is HHDNFJTVKZUFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-18(20-12-10-15-6-2-1-3-7-15)14-21-16-8-4-5-9-17(16)26(24,25)13-11-19(21)23/h1-9H,10-14H2,(H,20,22).
What are the key properties of N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?
N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 372.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).