N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide

C40H36N4O2S2 — CID 3641810

IUPACN,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H36N4O2S2/c45-37(43(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)29-47-39-40(42-36-24-14-13-23-35(36)41-39)48-30-38(46)44(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2
InChIKeyKCJWSKZPHMORGP-UHFFFAOYSA-N
MW668.89 g/mol
LogP8.27
Rot. Bonds14

About N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide

N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide (PubChem CID 3641810) has the molecular formula C40H36N4O2S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide
PubChem CID3641810
Molecular FormulaC40H36N4O2S2
Molecular Weight668.89 g/mol
Exact Mass668.23
IUPAC NameN,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H36N4O2S2/c45-37(43(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)29-47-39-40(42-36-24-14-13-23-35(36)41-39)48-30-38(46)44(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2
InChIKeyKCJWSKZPHMORGP-UHFFFAOYSA-N
XLogP8.27
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-benzylquinolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1440326
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 8010924
N-benzyl-2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-methylacetamide
CID 46357705
2-amino-N,N-dibenzylacetamide
CID 11107897
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
2-(1,3-benzoxazol-2-ylsulfanyl)-N-benzyl-N-(2-hydroxyethyl)acetamide
CID 110886515
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18194956
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
3-[benzyl-[2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]propanamide
CID 55490415
N,N-diethyl-2-(3-ethylquinolin-2-yl)sulfanylacetamide
CID 857646

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide (CID 3641810) is N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2nc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide?
The InChIKey is KCJWSKZPHMORGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O2S2/c45-37(43(25-31-15-5-1-6-16-31)26-32-17-7-2-8-18-32)29-47-39-40(42-36-24-14-13-23-35(36)41-39)48-30-38(46)44(27-33-19-9-3-10-20-33)28-34-21-11-4-12-22-34/h1-24H,25-30H2.
What are the key properties of N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide?
N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide has a molecular weight of 668.89 g/mol, XLogP of 8.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3641810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).