N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine

C19H19F3N4OS2 — CID 153374945

IUPACN-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCNCc1c(OC)ccc(F)c1CNc1cc(F)c(SNc2cscn2)c(F)c1
InChIInChI=1S/C19H19F3N4OS2/c1-23-7-13-12(14(20)3-4-17(13)27-2)8-24-11-5-15(21)19(16(22)6-11)29-26-18-9-28-10-25-18/h3-6,9-10,23-24,26H,7-8H2,1-2H3
InChIKeyOWVUONLHLYXWIE-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.02
Rot. Bonds9

About N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine

N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 153374945) has the molecular formula C19H19F3N4OS2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID153374945
Molecular FormulaC19H19F3N4OS2
Molecular Weight440.52 g/mol
Exact Mass440.10
IUPAC NameN-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCNCc1c(OC)ccc(F)c1CNc1cc(F)c(SNc2cscn2)c(F)c1
InChIInChI=1S/C19H19F3N4OS2/c1-23-7-13-12(14(20)3-4-17(13)27-2)8-24-11-5-15(21)19(16(22)6-11)29-26-18-9-28-10-25-18/h3-6,9-10,23-24,26H,7-8H2,1-2H3
InChIKeyOWVUONLHLYXWIE-UHFFFAOYSA-N
XLogP5.02
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine (CID 153374945) is N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine is CNCc1c(OC)ccc(F)c1CNc1cc(F)c(SNc2cscn2)c(F)c1.
What is the InChIKey of N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is OWVUONLHLYXWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS2/c1-23-7-13-12(14(20)3-4-17(13)27-2)8-24-11-5-15(21)19(16(22)6-11)29-26-18-9-28-10-25-18/h3-6,9-10,23-24,26H,7-8H2,1-2H3.
What are the key properties of N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine?
N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 440.52 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-4-[[6-fluoro-3-methoxy-2-(methylaminomethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 153374945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).