tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane

C28H38ClFN4O5S2 — CID 145335598

About tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane

tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane (PubChem CID 145335598) has the molecular formula C28H38ClFN4O5S2 and a molecular weight of 629.22 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane
• PubChem CID: 145335598
• Molecular Formula: C28H38ClFN4O5S2
• Molecular Weight: 629.22 g/mol
• Exact Mass: 628.20
• IUPAC Name: tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane
• SMILES: CC.COc1ccc(CN(Sc2cc(Cl)c(N(CCCCO)C(=O)OC(C)(C)C)cc2F)c2ncns2)c(OC)c1
• InChI: InChI=1S/C26H32ClFN4O5S2.C2H6/c1-26(2,3)37-25(34)31(10-6-7-11-33)21-14-20(28)23(13-19(21)27)39-32(24-29-16-30-38-24)15-17-8-9-18(35-4)12-22(17)36-5;1-2/h8-9,12-14,16,33H,6-7,10-11,15H2,1-5H3;1-2H3
• InChIKey: DHPPEFDIFGFJNG-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.22
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane?

The IUPAC name of tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane (CID 145335598) is tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane is CC.COc1ccc(CN(Sc2cc(Cl)c(N(CCCCO)C(=O)OC(C)(C)C)cc2F)c2ncns2)c(OC)c1.

What is the InChIKey of tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane?

The InChIKey is DHPPEFDIFGFJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O5S2.C2H6/c1-26(2,3)37-25(34)31(10-6-7-11-33)21-14-20(28)23(13-19(21)27)39-32(24-29-16-30-38-24)15-17-8-9-18(35-4)12-22(17)36-5;1-2/h8-9,12-14,16,33H,6-7,10-11,15H2,1-5H3;1-2H3.

What are the key properties of tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane?

tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane has a molecular weight of 629.22 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane is sourced from PubChem (CID 145335598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).