N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine

C28H24ClFN4O2S2 — CID 134602295

IUPACN-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CN(Sc2cc(Cl)c(NCc3cccc4ccncc34)cc2F)c2nccs2)c(OC)c1
InChIInChI=1S/C28H24ClFN4O2S2/c1-35-21-7-6-20(26(12-21)36-2)17-34(28-32-10-11-37-28)38-27-13-23(29)25(14-24(27)30)33-15-19-5-3-4-18-8-9-31-16-22(18)19/h3-14,16,33H,15,17H2,1-2H3
InChIKeyPEZLAZDLEOVAFX-UHFFFAOYSA-N
MW567.11 g/mol
LogP7.83
Rot. Bonds10

About N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine

N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 134602295) has the molecular formula C28H24ClFN4O2S2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID134602295
Molecular FormulaC28H24ClFN4O2S2
Molecular Weight567.11 g/mol
Exact Mass566.10
IUPAC NameN-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CN(Sc2cc(Cl)c(NCc3cccc4ccncc34)cc2F)c2nccs2)c(OC)c1
InChIInChI=1S/C28H24ClFN4O2S2/c1-35-21-7-6-20(26(12-21)36-2)17-34(28-32-10-11-37-28)38-27-13-23(29)25(14-24(27)30)33-15-19-5-3-4-18-8-9-31-16-22(18)19/h3-14,16,33H,15,17H2,1-2H3
InChIKeyPEZLAZDLEOVAFX-UHFFFAOYSA-N
XLogP7.83
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-5-chloro-2-fluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 134458849
4-[[(R)-amino-(2-chlorophenyl)methyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602327
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118121088
4-[[(6S)-6-aminocyclohex-3-en-1-yl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429808
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522745
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
4-[[(8aS)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methylamino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109109
N-(5-chloro-2,4-difluorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 134602106
N-[(2,4-dimethoxyphenyl)methyl]-4-(methylamino)-N-(1,3-thiazol-2-yl)butanamide
CID 119809960
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
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477282
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429845

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 134602295) is N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccc(CN(Sc2cc(Cl)c(NCc3cccc4ccncc34)cc2F)c2nccs2)c(OC)c1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is PEZLAZDLEOVAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S2/c1-35-21-7-6-20(26(12-21)36-2)17-34(28-32-10-11-37-28)38-27-13-23(29)25(14-24(27)30)33-15-19-5-3-4-18-8-9-31-16-22(18)19/h3-14,16,33H,15,17H2,1-2H3.
What are the key properties of N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine?
N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 567.11 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(isoquinolin-8-ylmethylamino)phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 134602295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).