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

C21H18N2O4S — CID 16833356

IUPACN-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O4S/c24-20(22-17-9-5-7-15-6-1-2-8-16(15)17)14-23-18-10-3-4-11-19(18)28(26,27)13-12-21(23)25/h1-11H,12-14H2,(H,22,24)
InChIKeyIJTJXHGDPCWGAV-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.99
Rot. Bonds3

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

N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 16833356) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID16833356
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc2ccccc12
InChIInChI=1S/C21H18N2O4S/c24-20(22-17-9-5-7-15-6-1-2-8-16(15)17)14-23-18-10-3-4-11-19(18)28(26,27)13-12-21(23)25/h1-11H,12-14H2,(H,22,24)
InChIKeyIJTJXHGDPCWGAV-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 3237899
N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833364
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890338
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-naphthalen-1-ylacetamide
CID 2622589
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630079
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
CID 20882778
2-[(3R)-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl]-N-naphthalen-1-ylacetamide
CID 2364607
(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
CID 10896996
N-(2-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 17034752

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 16833356) is N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is IJTJXHGDPCWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-20(22-17-9-5-7-15-6-1-2-8-16(15)17)14-23-18-10-3-4-11-19(18)28(26,27)13-12-21(23)25/h1-11H,12-14H2,(H,22,24).
What are the key properties of N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 394.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 16833356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).