4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine

C24H26ClFN2OS — CID 87068732

IUPAC4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(Cl)c(-c2nc(NCC(c3ccc(C)c(F)c3)C3CC3)sc2C)cc1C
InChIInChI=1S/C24H26ClFN2OS/c1-13-5-6-17(10-21(13)26)19(16-7-8-16)12-27-24-28-23(15(3)30-24)18-9-14(2)22(29-4)11-20(18)25/h5-6,9-11,16,19H,7-8,12H2,1-4H3,(H,27,28)
InChIKeyMLYCURBZEUOBNN-UHFFFAOYSA-N
MW445.00 g/mol
LogP7.14
Rot. Bonds7

About 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine (PubChem CID 87068732) has the molecular formula C24H26ClFN2OS and a molecular weight of 445.00 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine
PubChem CID87068732
Molecular FormulaC24H26ClFN2OS
Molecular Weight445.00 g/mol
Exact Mass444.14
IUPAC Name4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(Cl)c(-c2nc(NCC(c3ccc(C)c(F)c3)C3CC3)sc2C)cc1C
InChIInChI=1S/C24H26ClFN2OS/c1-13-5-6-17(10-21(13)26)19(16-7-8-16)12-27-24-28-23(15(3)30-24)18-9-14(2)22(29-4)11-20(18)25/h5-6,9-11,16,19H,7-8,12H2,1-4H3,(H,27,28)
InChIKeyMLYCURBZEUOBNN-UHFFFAOYSA-N
XLogP7.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine (CID 87068732) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine is COc1cc(Cl)c(-c2nc(NCC(c3ccc(C)c(F)c3)C3CC3)sc2C)cc1C.
What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine?
The InChIKey is MLYCURBZEUOBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2OS/c1-13-5-6-17(10-21(13)26)19(16-7-8-16)12-27-24-28-23(15(3)30-24)18-9-14(2)22(29-4)11-20(18)25/h5-6,9-11,16,19H,7-8,12H2,1-4H3,(H,27,28).
What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine?
4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 445.00 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[2-cyclopropyl-2-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 87068732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).