N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C26H26N4OS2 — CID 23903003

IUPACN,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)s2)c1C
InChIInChI=1S/C26H26N4OS2/c1-19-10-9-15-23(20(19)2)27-25-28-29-26(33-25)32-18-24(31)30(16-21-11-5-3-6-12-21)17-22-13-7-4-8-14-22/h3-15H,16-18H2,1-2H3,(H,27,28)
InChIKeyMKJZDXOPXJLRRJ-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.22
Rot. Bonds9

About N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23903003) has the molecular formula C26H26N4OS2 and a molecular weight of 474.66 g/mol. Its IUPAC name is N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23903003
Molecular FormulaC26H26N4OS2
Molecular Weight474.66 g/mol
Exact Mass474.15
IUPAC NameN,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)s2)c1C
InChIInChI=1S/C26H26N4OS2/c1-19-10-9-15-23(20(19)2)27-25-28-29-26(33-25)32-18-24(31)30(16-21-11-5-3-6-12-21)17-22-13-7-4-8-14-22/h3-15H,16-18H2,1-2H3,(H,27,28)
InChIKeyMKJZDXOPXJLRRJ-UHFFFAOYSA-N
XLogP6.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-cyclopropyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 39529164
[2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4851478
N-benzyl-N-ethyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874060
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 34368407
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869708
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
N-benzyl-N-ethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23932987
N-(tert-butylcarbamoyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2652371
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23903003) is N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)s2)c1C.
What is the InChIKey of N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MKJZDXOPXJLRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS2/c1-19-10-9-15-23(20(19)2)27-25-28-29-26(33-25)32-18-24(31)30(16-21-11-5-3-6-12-21)17-22-13-7-4-8-14-22/h3-15H,16-18H2,1-2H3,(H,27,28).
What are the key properties of N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 474.66 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23903003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).