N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine

C22H25FN4O2S — CID 25120634

IUPACN-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
SMILESCOc1ncc(-c2nc(Nc3ccc(C)c(OCC4CCCCC4)c3)sc2F)cn1
InChIInChI=1S/C22H25FN4O2S/c1-14-8-9-17(10-18(14)29-13-15-6-4-3-5-7-15)26-22-27-19(20(23)30-22)16-11-24-21(28-2)25-12-16/h8-12,15H,3-7,13H2,1-2H3,(H,26,27)
InChIKeyVMUHYMBCLMJCAM-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.76
Rot. Bonds7

About N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine

N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine (PubChem CID 25120634) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
PubChem CID25120634
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
SMILESCOc1ncc(-c2nc(Nc3ccc(C)c(OCC4CCCCC4)c3)sc2F)cn1
InChIInChI=1S/C22H25FN4O2S/c1-14-8-9-17(10-18(14)29-13-15-6-4-3-5-7-15)26-22-27-19(20(23)30-22)16-11-24-21(28-2)25-12-16/h8-12,15H,3-7,13H2,1-2H3,(H,26,27)
InChIKeyVMUHYMBCLMJCAM-UHFFFAOYSA-N
XLogP5.76
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine (CID 25120634) is N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine is COc1ncc(-c2nc(Nc3ccc(C)c(OCC4CCCCC4)c3)sc2F)cn1.
What is the InChIKey of N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The InChIKey is VMUHYMBCLMJCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-14-8-9-17(10-18(14)29-13-15-6-4-3-5-7-15)26-22-27-19(20(23)30-22)16-11-24-21(28-2)25-12-16/h8-12,15H,3-7,13H2,1-2H3,(H,26,27).
What are the key properties of N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine has a molecular weight of 428.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 25120634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).