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

C26H26N4O3S2 — CID 3562291

IUPAC2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1
InChIInChI=1S/C26H26N4O3S2/c1-16-10-12-21(32-3)19(14-16)27-24(31)23(18-8-6-5-7-9-18)34-26-30-29-25(35-26)28-20-15-17(2)11-13-22(20)33-4/h5-15,23H,1-4H3,(H,27,31)(H,28,29)
InChIKeyWHFOYRPHYZLDPJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.39
Rot. Bonds9

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

2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 3562291) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID3562291
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1
InChIInChI=1S/C26H26N4O3S2/c1-16-10-12-21(32-3)19(14-16)27-24(31)23(18-8-6-5-7-9-18)34-26-30-29-25(35-26)28-20-15-17(2)11-13-22(20)33-4/h5-15,23H,1-4H3,(H,27,31)(H,28,29)
InChIKeyWHFOYRPHYZLDPJ-UHFFFAOYSA-N
XLogP6.39
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 3562291) is 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2cc(C)ccc2OC)s1)c1ccccc1.
What is the InChIKey of 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is WHFOYRPHYZLDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-16-10-12-21(32-3)19(14-16)27-24(31)23(18-8-6-5-7-9-18)34-26-30-29-25(35-26)28-20-15-17(2)11-13-22(20)33-4/h5-15,23H,1-4H3,(H,27,31)(H,28,29).
What are the key properties of 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 506.65 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 3562291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).