N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide

C25H17F2N3O3S — CID 97361897

IUPACN-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)c(F)c5)cc34)cs2)cc1
InChIInChI=1S/C25H17F2N3O3S/c1-32-17-6-3-15(4-7-17)25-29-21(13-34-25)23-18-11-16(5-9-22(18)33-30-23)24(31)28-12-14-2-8-19(26)20(27)10-14/h2-11,13H,12H2,1H3,(H,28,31)
InChIKeyCYHCCNZEZVWJES-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.84
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide

N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide (PubChem CID 97361897) has the molecular formula C25H17F2N3O3S and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
PubChem CID97361897
Molecular FormulaC25H17F2N3O3S
Molecular Weight477.49 g/mol
Exact Mass477.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)c(F)c5)cc34)cs2)cc1
InChIInChI=1S/C25H17F2N3O3S/c1-32-17-6-3-15(4-7-17)25-29-21(13-34-25)23-18-11-16(5-9-22(18)33-30-23)24(31)28-12-14-2-8-19(26)20(27)10-14/h2-11,13H,12H2,1H3,(H,28,31)
InChIKeyCYHCCNZEZVWJES-UHFFFAOYSA-N
XLogP5.84
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-(2-morpholin-4-ylethyl)-1,2-benzoxazole-5-carboxamide
CID 97446424
(2S)-N-[(1S)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57775576
(2S)-N-[(1S)-2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57775587
(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 58015170
(2S)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 58015189
(2S)-N-[(1S)-2-[(2S)-2-[4-(7-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 58678689
5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3-N-methyl-1-benzofuran-3,5-dicarboxamide
CID 68222801
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3590807
1-[4-[4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[2-(trifluoromethoxy)phenyl]ethanone
CID 5156786
2-(1,2-Benzoxazol-3-yl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 45538046
2-(1,2-benzoxazol-3-yl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 51218123
2-(benzo[d]isoxazol-3-yl)-N-(2-(2-(2-fluorophenyl)thiazol-4-yl)phenyl)acetamide
CID 73168705

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide (CID 97361897) is N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide is COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5ccc(F)c(F)c5)cc34)cs2)cc1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide?
The InChIKey is CYHCCNZEZVWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O3S/c1-32-17-6-3-15(4-7-17)25-29-21(13-34-25)23-18-11-16(5-9-22(18)33-30-23)24(31)28-12-14-2-8-19(26)20(27)10-14/h2-11,13H,12H2,1H3,(H,28,31).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide?
N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97361897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).