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

C20H16ClFN4S2 — CID 134602131

IUPACN-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCC(Nc1cc(F)c(SNc2cscn2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C20H16ClFN4S2/c1-12(14-4-2-3-13-5-6-23-9-15(13)14)25-18-8-17(22)19(7-16(18)21)28-26-20-10-27-11-24-20/h2-12,25-26H,1H3
InChIKeyLACAVWMGCZMQOH-UHFFFAOYSA-N
MW430.96 g/mol
LogP6.78
Rot. Bonds6

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

N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 134602131) has the molecular formula C20H16ClFN4S2 and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
PubChem CID134602131
Molecular FormulaC20H16ClFN4S2
Molecular Weight430.96 g/mol
Exact Mass430.05
IUPAC NameN-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine
SMILESCC(Nc1cc(F)c(SNc2cscn2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C20H16ClFN4S2/c1-12(14-4-2-3-13-5-6-23-9-15(13)14)25-18-8-17(22)19(7-16(18)21)28-26-20-10-27-11-24-20/h2-12,25-26H,1H3
InChIKeyLACAVWMGCZMQOH-UHFFFAOYSA-N
XLogP6.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159288983
N-[4-(benzylamino)-5-chloro-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 134601976
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183
N-[5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602275
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
1-(5-chloro-2-fluorophenyl)-1-isoquinolin-8-yl-N-methylmethanamine
CID 103137911
3-chloro-N-[1-(2-fluorophenyl)ethyl]pyridin-4-amine
CID 79838916
2-chloro-N-[1-(2-fluorophenyl)ethyl]-1,7-naphthyridin-4-amine
CID 174901234
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451
N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 155085452
N-[5-chloro-2-fluoro-4-[[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]methylamino]phenyl]sulfanyl-1,3-thiazol-4-amine
CID 134602456

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine (CID 134602131) is N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine is CC(Nc1cc(F)c(SNc2cscn2)cc1Cl)c1cccc2ccncc12.
What is the InChIKey of N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is LACAVWMGCZMQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4S2/c1-12(14-4-2-3-13-5-6-23-9-15(13)14)25-18-8-17(22)19(7-16(18)21)28-26-20-10-27-11-24-20/h2-12,25-26H,1H3.
What are the key properties of N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine?
N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 430.96 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-(1-isoquinolin-8-ylethylamino)phenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 134602131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).