N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide

C26H31FN2O2S — CID 143981240

IUPACN-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide
SMILESCCC(COc1ccc(F)c(C)c1)CN(C(=O)c1cc(C)ccc1-c1nccs1)C(C)C
InChIInChI=1S/C26H31FN2O2S/c1-6-20(16-31-21-8-10-24(27)19(5)14-21)15-29(17(2)3)26(30)23-13-18(4)7-9-22(23)25-28-11-12-32-25/h7-14,17,20H,6,15-16H2,1-5H3
InChIKeyWMEJFIDJCASREU-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.52
Rot. Bonds9

About N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide

N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide (PubChem CID 143981240) has the molecular formula C26H31FN2O2S and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide
PubChem CID143981240
Molecular FormulaC26H31FN2O2S
Molecular Weight454.61 g/mol
Exact Mass454.21
IUPAC NameN-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide
SMILESCCC(COc1ccc(F)c(C)c1)CN(C(=O)c1cc(C)ccc1-c1nccs1)C(C)C
InChIInChI=1S/C26H31FN2O2S/c1-6-20(16-31-21-8-10-24(27)19(5)14-21)15-29(17(2)3)26(30)23-13-18(4)7-9-22(23)25-28-11-12-32-25/h7-14,17,20H,6,15-16H2,1-5H3
InChIKeyWMEJFIDJCASREU-UHFFFAOYSA-N
XLogP6.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide (CID 143981240) is N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide is CCC(COc1ccc(F)c(C)c1)CN(C(=O)c1cc(C)ccc1-c1nccs1)C(C)C.
What is the InChIKey of N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide?
The InChIKey is WMEJFIDJCASREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S/c1-6-20(16-31-21-8-10-24(27)19(5)14-21)15-29(17(2)3)26(30)23-13-18(4)7-9-22(23)25-28-11-12-32-25/h7-14,17,20H,6,15-16H2,1-5H3.
What are the key properties of N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide?
N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide has a molecular weight of 454.61 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluoro-3-methylphenoxy)methyl]butyl]-5-methyl-N-propan-2-yl-2-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 143981240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).