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

C25H24N4O2S2 — CID 4172178

IUPACN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-16-9-10-17(2)21(15-16)27-23(30)22(18-7-5-4-6-8-18)32-25-29-28-24(33-25)26-19-11-13-20(31-3)14-12-19/h4-15,22H,1-3H3,(H,26,28)(H,27,30)
InChIKeyRZRJNQVOICXSBN-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.38
Rot. Bonds8

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

N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 4172178) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
PubChem CID4172178
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-16-9-10-17(2)21(15-16)27-23(30)22(18-7-5-4-6-8-18)32-25-29-28-24(33-25)26-19-11-13-20(31-3)14-12-19/h4-15,22H,1-3H3,(H,26,28)(H,27,30)
InChIKeyRZRJNQVOICXSBN-UHFFFAOYSA-N
XLogP6.38
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (CID 4172178) is N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is COc1ccc(Nc2nnc(SC(C(=O)Nc3cc(C)ccc3C)c3ccccc3)s2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is RZRJNQVOICXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-16-9-10-17(2)21(15-16)27-23(30)22(18-7-5-4-6-8-18)32-25-29-28-24(33-25)26-19-11-13-20(31-3)14-12-19/h4-15,22H,1-3H3,(H,26,28)(H,27,30).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 476.63 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 4172178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).