carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine

C24H24ClF3N4O3S2 — CID 142338879

About carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine

carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine (PubChem CID 142338879) has the molecular formula C24H24ClF3N4O3S2 and a molecular weight of 573.06 g/mol. Its IUPAC name is carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine
• PubChem CID: 142338879
• Molecular Formula: C24H24ClF3N4O3S2
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.09
• IUPAC Name: carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine
• SMILES: CNC1CCC(COc2cc(F)c(SNc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1.O=C=O
• InChI: InChI=1S/C23H24ClF3N4OS2.CO2/c1-28-15-4-6-23(7-5-15,11-14-2-3-16(24)17(25)8-14)12-32-20-9-19(27)21(10-18(20)26)33-31-22-29-13-30-34-22;2-1-3/h2-3,8-10,13,15,28H,4-7,11-12H2,1H3,(H,29,30,31)
• InChIKey: QIWKGSPBQCKZBF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?

The IUPAC name of carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine (CID 142338879) is carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?

The canonical SMILES for carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine is CNC1CCC(COc2cc(F)c(SNc3ncns3)cc2F)(Cc2ccc(Cl)c(F)c2)CC1.O=C=O.

What is the InChIKey of carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?

The InChIKey is QIWKGSPBQCKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4OS2.CO2/c1-28-15-4-6-23(7-5-15,11-14-2-3-16(24)17(25)8-14)12-32-20-9-19(27)21(10-18(20)26)33-31-22-29-13-30-34-22;2-1-3/h2-3,8-10,13,15,28H,4-7,11-12H2,1H3,(H,29,30,31);.

What are the key properties of carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine?

carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine has a molecular weight of 573.06 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]-4-(methylamino)cyclohexyl]methoxy]-2,5-difluorophenyl]sulfanyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 142338879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).