N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H21N5O2S3 — CID 55317207

About N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55317207) has the molecular formula C22H21N5O2S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 55317207
• Molecular Formula: C22H21N5O2S3
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.09
• IUPAC Name: N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3ccc(C)cc3)s2)cs1
• InChI: InChI=1S/C22H21N5O2S3/c1-14-8-10-16(11-9-14)23-20-25-26-22(32-20)31-13-17-12-30-21(24-17)27(15(2)28)18-6-4-5-7-19(18)29-3/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: HWUXAAHYLWWVEK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 55317207) is N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(Nc3ccc(C)cc3)s2)cs1.

What is the InChIKey of N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is HWUXAAHYLWWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S3/c1-14-8-10-16(11-9-14)23-20-25-26-22(32-20)31-13-17-12-30-21(24-17)27(15(2)28)18-6-4-5-7-19(18)29-3/h4-12H,13H2,1-3H3,(H,23,25).

What are the key properties of N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 483.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-N-[4-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55317207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).