3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide

C30H31ClF2N2O3S — CID 138726228

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1cc(C(O)NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)cc(C(C)(C)C)c1
InChIInChI=1S/C30H31ClF2N2O3S/c1-29(2,3)17-11-16(12-18(13-17)30(4,5)6)27(36)35-28(37)25-20(32)8-9-22(26(25)33)38-15-24-34-21-14-19(31)7-10-23(21)39-24/h7-14,27,36H,15H2,1-6H3,(H,35,37)
InChIKeyQNFAOYZOCUZBFR-UHFFFAOYSA-N
MW573.11 g/mol
LogP7.82
Rot. Bonds6

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide (PubChem CID 138726228) has the molecular formula C30H31ClF2N2O3S and a molecular weight of 573.11 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide
PubChem CID138726228
Molecular FormulaC30H31ClF2N2O3S
Molecular Weight573.11 g/mol
Exact Mass572.17
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1cc(C(O)NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)cc(C(C)(C)C)c1
InChIInChI=1S/C30H31ClF2N2O3S/c1-29(2,3)17-11-16(12-18(13-17)30(4,5)6)27(36)35-28(37)25-20(32)8-9-22(26(25)33)38-15-24-34-21-14-19(31)7-10-23(21)39-24/h7-14,27,36H,15H2,1-6H3,(H,35,37)
InChIKeyQNFAOYZOCUZBFR-UHFFFAOYSA-N
XLogP7.82
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.11
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde
CID 144625831
methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate
CID 90153603
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide
CID 90153610
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide
CID 71766855
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 71767152
5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
CID 138725747
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
CID 143542920
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide
CID 138726027
N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride
CID 118069617
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide
CID 123523671
3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide
CID 90153608
3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-formylbenzamide
CID 90153794

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide (CID 138726228) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide is CC(C)(C)c1cc(C(O)NC(=O)c2c(F)ccc(OCc3nc4cc(Cl)ccc4s3)c2F)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide?
The InChIKey is QNFAOYZOCUZBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O3S/c1-29(2,3)17-11-16(12-18(13-17)30(4,5)6)27(36)35-28(37)25-20(32)8-9-22(26(25)33)38-15-24-34-21-14-19(31)7-10-23(21)39-24/h7-14,27,36H,15H2,1-6H3,(H,35,37).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide has a molecular weight of 573.11 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 138726228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).