N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

C22H20F2N2O3S — CID 18272025

IUPACN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCc1sc(NC(=O)c2ccc(OCC3CCCO3)cc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O3S/c1-13-20(15-6-9-18(23)19(24)11-15)25-22(30-13)26-21(27)14-4-7-16(8-5-14)29-12-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26,27)
InChIKeyGGGTVDOGISGQFA-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.21
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 18272025) has the molecular formula C22H20F2N2O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID18272025
Molecular FormulaC22H20F2N2O3S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC NameN-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCc1sc(NC(=O)c2ccc(OCC3CCCO3)cc2)nc1-c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O3S/c1-13-20(15-6-9-18(23)19(24)11-15)25-22(30-13)26-21(27)14-4-7-16(8-5-14)29-12-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26,27)
InChIKeyGGGTVDOGISGQFA-UHFFFAOYSA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2491296
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 24648633
4-[[(2R)-oxolan-2-yl]methoxy]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 30254308
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-(5-fluoro-2-methylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4877901
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(methylsulfamoyl)benzamide
CID 18274113
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
(2S)-N-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 27233014
(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 40620885
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 2810041
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 18272025) is N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is Cc1sc(NC(=O)c2ccc(OCC3CCCO3)cc2)nc1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is GGGTVDOGISGQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3S/c1-13-20(15-6-9-18(23)19(24)11-15)25-22(30-13)26-21(27)14-4-7-16(8-5-14)29-12-17-3-2-10-28-17/h4-9,11,17H,2-3,10,12H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 430.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 18272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).