N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C20H22N4O2S2 — CID 55417120

About N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 55417120) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 55417120
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccccc1CNC(=O)C(C)Sc1nnc(Nc2ccc(C)cc2)s1
• InChI: InChI=1S/C20H22N4O2S2/c1-13-8-10-16(11-9-13)22-19-23-24-20(28-19)27-14(2)18(25)21-12-15-6-4-5-7-17(15)26-3/h4-11,14H,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: LBWBWBHXRJIOGX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 55417120) is N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccccc1CNC(=O)C(C)Sc1nnc(Nc2ccc(C)cc2)s1.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is LBWBWBHXRJIOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-13-8-10-16(11-9-13)22-19-23-24-20(28-19)27-14(2)18(25)21-12-15-6-4-5-7-17(15)26-3/h4-11,14H,12H2,1-3H3,(H,21,25)(H,22,23).

What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 414.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 55417120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).