4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C24H29ClF3N5O2S — CID 88859061

IUPAC4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCOc1cc(-c2csc(NC(C)C)n2)nc2c(Cl)c(OCCN3CCN(CC(F)(F)F)CC3)ccc12
InChIInChI=1S/C24H29ClF3N5O2S/c1-15(2)29-23-31-18(13-36-23)17-12-20(34-3)16-4-5-19(21(25)22(16)30-17)35-11-10-32-6-8-33(9-7-32)14-24(26,27)28/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,29,31)
InChIKeyDJJXQOLBVZSZBF-UHFFFAOYSA-N
MW544.04 g/mol
LogP5.40
Rot. Bonds9

About 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 88859061) has the molecular formula C24H29ClF3N5O2S and a molecular weight of 544.04 g/mol. Its IUPAC name is 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID88859061
Molecular FormulaC24H29ClF3N5O2S
Molecular Weight544.04 g/mol
Exact Mass543.17
IUPAC Name4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCOc1cc(-c2csc(NC(C)C)n2)nc2c(Cl)c(OCCN3CCN(CC(F)(F)F)CC3)ccc12
InChIInChI=1S/C24H29ClF3N5O2S/c1-15(2)29-23-31-18(13-36-23)17-12-20(34-3)16-4-5-19(21(25)22(16)30-17)35-11-10-32-6-8-33(9-7-32)14-24(26,27)28/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,29,31)
InChIKeyDJJXQOLBVZSZBF-UHFFFAOYSA-N
XLogP5.40
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 88859061) is 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is COc1cc(-c2csc(NC(C)C)n2)nc2c(Cl)c(OCCN3CCN(CC(F)(F)F)CC3)ccc12.
What is the InChIKey of 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is DJJXQOLBVZSZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2S/c1-15(2)29-23-31-18(13-36-23)17-12-20(34-3)16-4-5-19(21(25)22(16)30-17)35-11-10-32-6-8-33(9-7-32)14-24(26,27)28/h4-5,12-13,15H,6-11,14H2,1-3H3,(H,29,31).
What are the key properties of 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 544.04 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-4-methoxy-7-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 88859061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).