N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

C25H24N4OS2 — CID 5009446

IUPACN-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1
InChIInChI=1S/C25H24N4OS2/c1-16-13-14-18(3)21(15-16)26-23(30)22(19-10-5-4-6-11-19)31-25-29-28-24(32-25)27-20-12-8-7-9-17(20)2/h4-15,22H,1-3H3,(H,26,30)(H,27,28)
InChIKeyMXJUEYNHMXZACQ-UHFFFAOYSA-N
MW460.63 g/mol
LogP6.68
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 5009446) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
PubChem CID5009446
Molecular FormulaC25H24N4OS2
Molecular Weight460.63 g/mol
Exact Mass460.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1
InChIInChI=1S/C25H24N4OS2/c1-16-13-14-18(3)21(15-16)26-23(30)22(19-10-5-4-6-11-19)31-25-29-28-24(32-25)27-20-12-8-7-9-17(20)2/h4-15,22H,1-3H3,(H,26,30)(H,27,28)
InChIKeyMXJUEYNHMXZACQ-UHFFFAOYSA-N
XLogP6.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
(2R)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797123
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2397519
N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 3937862
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46675533
(2S)-N-(2,5-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 41111447
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 17476258
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 60605238
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (CID 5009446) is N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnc(Nc3ccccc3C)s2)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is MXJUEYNHMXZACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c1-16-13-14-18(3)21(15-16)26-23(30)22(19-10-5-4-6-11-19)31-25-29-28-24(32-25)27-20-12-8-7-9-17(20)2/h4-15,22H,1-3H3,(H,26,30)(H,27,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 460.63 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 5009446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).