N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide

C27H32N6O4S3 — CID 145168285

About N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide

N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide (PubChem CID 145168285) has the molecular formula C27H32N6O4S3 and a molecular weight of 600.79 g/mol. Its IUPAC name is N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide
• PubChem CID: 145168285
• Molecular Formula: C27H32N6O4S3
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.16
• IUPAC Name: N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide
• SMILES: CC1C=C(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccccc4CO)s3)s2)C(CO)=CC1
• InChI: InChI=1S/C27H32N6O4S3/c1-17-6-7-20(16-35)21(12-17)14-23(37)29-27-33-31-25(40-27)9-11-38-10-8-24-30-32-26(39-24)28-22(36)13-18-4-2-3-5-19(18)15-34/h2-5,7,12,17,34-35H,6,8-11,13-16H2,1H3,(H,28,32,36)(H,29,33,37)
• InChIKey: ZSVRVDVZLQLDRE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide?

The IUPAC name of N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide (CID 145168285) is N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide is CC1C=C(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccccc4CO)s3)s2)C(CO)=CC1.

What is the InChIKey of N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide?

The InChIKey is ZSVRVDVZLQLDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S3/c1-17-6-7-20(16-35)21(12-17)14-23(37)29-27-33-31-25(40-27)9-11-38-10-8-24-30-32-26(39-24)28-22(36)13-18-4-2-3-5-19(18)15-34/h2-5,7,12,17,34-35H,6,8-11,13-16H2,1H3,(H,28,32,36)(H,29,33,37).

What are the key properties of N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide?

N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide has a molecular weight of 600.79 g/mol, XLogP of 3.80, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[5-[[2-[6-(hydroxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-[2-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 145168285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).