N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C54H56N10O5S2 — CID 163835313

About N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 163835313) has the molecular formula C54H56N10O5S2 and a molecular weight of 989.24 g/mol. Its IUPAC name is N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 163835313
• Molecular Formula: C54H56N10O5S2
• Molecular Weight: 989.24 g/mol
• Exact Mass: 988.39
• IUPAC Name: N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1ccc(NCc2nnc(SC(C)C(=O)Nc3c(C)cc(COc4ccc(NCc5nnc(SCC(=O)NCc6ccccc6)n5-c5ccc(OC)cc5)cc4)cc3C)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C54H56N10O5S2/c1-35-12-18-43(19-13-35)64-49(32-56-41-14-22-45(67-5)23-15-41)60-62-54(64)71-38(4)52(66)58-51-36(2)28-40(29-37(51)3)33-69-47-24-16-42(17-25-47)55-31-48-59-61-53(63(48)44-20-26-46(68-6)27-21-44)70-34-50(65)57-30-39-10-8-7-9-11-39/h7-29,38,55-56H,30-34H2,1-6H3,(H,57,65)(H,58,66)
• InChIKey: OHFWHLHBLNNAKD-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.24
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 163835313) is N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NCc2nnc(SC(C)C(=O)Nc3c(C)cc(COc4ccc(NCc5nnc(SCC(=O)NCc6ccccc6)n5-c5ccc(OC)cc5)cc4)cc3C)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is OHFWHLHBLNNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N10O5S2/c1-35-12-18-43(19-13-35)64-49(32-56-41-14-22-45(67-5)23-15-41)60-62-54(64)71-38(4)52(66)58-51-36(2)28-40(29-37(51)3)33-69-47-24-16-42(17-25-47)55-31-48-59-61-53(63(48)44-20-26-46(68-6)27-21-44)70-34-50(65)57-30-39-10-8-7-9-11-39/h7-29,38,55-56H,30-34H2,1-6H3,(H,57,65)(H,58,66).

What are the key properties of N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 989.24 g/mol, XLogP of 10.12, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]phenoxy]methyl]-2,6-dimethylphenyl]-2-[[5-[(4-methoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 163835313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).