N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

C28H22ClF2N5O3S2 — CID 130460738

About N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine

N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 130460738) has the molecular formula C28H22ClF2N5O3S2 and a molecular weight of 614.10 g/mol. Its IUPAC name is N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
• PubChem CID: 130460738
• Molecular Formula: C28H22ClF2N5O3S2
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.08
• IUPAC Name: N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
• SMILES: COc1ccc(CN(Sc2cc(F)c(Oc3ccc(Cl)cc3-c3cccc(N)n3)cc2F)c2ncns2)c(OC)c1
• InChI: InChI=1S/C28H22ClF2N5O3S2/c1-37-18-8-6-16(24(11-18)38-2)14-36(28-33-15-34-40-28)41-26-13-20(30)25(12-21(26)31)39-23-9-7-17(29)10-19(23)22-4-3-5-27(32)35-22/h3-13,15H,14H2,1-2H3,(H2,32,35)
• InChIKey: JSTVJNWDKMPBSK-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 95.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?

The IUPAC name of N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 130460738) is N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?

The canonical SMILES for N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is COc1ccc(CN(Sc2cc(F)c(Oc3ccc(Cl)cc3-c3cccc(N)n3)cc2F)c2ncns2)c(OC)c1.

What is the InChIKey of N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?

The InChIKey is JSTVJNWDKMPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N5O3S2/c1-37-18-8-6-16(24(11-18)38-2)14-36(28-33-15-34-40-28)41-26-13-20(30)25(12-21(26)31)39-23-9-7-17(29)10-19(23)22-4-3-5-27(32)35-22/h3-13,15H,14H2,1-2H3,(H2,32,35).

What are the key properties of N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine?

N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 614.10 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluorophenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 130460738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).