N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

C41H32N12O4S4 — CID 16729264

About N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide

N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729264) has the molecular formula C41H32N12O4S4 and a molecular weight of 885.06 g/mol. Its IUPAC name is N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 16729264
• Molecular Formula: C41H32N12O4S4
• Molecular Weight: 885.06 g/mol
• Exact Mass: 884.16
• IUPAC Name: N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide
• SMILES: O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1)c1ccccc1
• InChI: InChI=1S/C41H32N12O4S4/c54-34(26-13-5-1-6-14-26)44-38-42-30(23-58-38)21-32-46-48-40(52(32)50-36(56)28-17-9-3-10-18-28)60-25-61-41-49-47-33(53(41)51-37(57)29-19-11-4-12-20-29)22-31-24-59-39(43-31)45-35(55)27-15-7-2-8-16-27/h1-20,23-24H,21-22,25H2,(H,50,56)(H,51,57)(H,42,44,54)(H,43,45,55)
• InChIKey: MWLCAVCUTIYDIO-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 203.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.06
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide (CID 16729264) is N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1)c1ccccc1.

What is the InChIKey of N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is MWLCAVCUTIYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N12O4S4/c54-34(26-13-5-1-6-14-26)44-38-42-30(23-58-38)21-32-46-48-40(52(32)50-36(56)28-17-9-3-10-18-28)60-25-61-41-49-47-33(53(41)51-37(57)29-19-11-4-12-20-29)22-31-24-59-39(43-31)45-35(55)27-15-7-2-8-16-27/h1-20,23-24H,21-22,25H2,(H,50,56)(H,51,57)(H,42,44,54)(H,43,45,55).

What are the key properties of N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide?

N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 885.06 g/mol, XLogP of 7.08, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-benzamido-5-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).