4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C23H14F6N4O3S — CID 127047922

IUPAC4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C23H14F6N4O3S/c1-30-20(35)17-9-15(4-5-31-17)36-14-2-3-16-18(10-14)37-21(32-16)33-19(34)11-6-12(22(24,25)26)8-13(7-11)23(27,28)29/h2-10H,1H3,(H,30,35)(H,32,33,34)
InChIKeyOEUFEFKBLXBIRS-UHFFFAOYSA-N
MW540.45 g/mol
LogP6.13
Rot. Bonds5

About 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 127047922) has the molecular formula C23H14F6N4O3S and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID127047922
Molecular FormulaC23H14F6N4O3S
Molecular Weight540.45 g/mol
Exact Mass540.07
IUPAC Name4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C23H14F6N4O3S/c1-30-20(35)17-9-15(4-5-31-17)36-14-2-3-16-18(10-14)37-21(32-16)33-19(34)11-6-12(22(24,25)26)8-13(7-11)23(27,28)29/h2-10H,1H3,(H,30,35)(H,32,33,34)
InChIKeyOEUFEFKBLXBIRS-UHFFFAOYSA-N
XLogP6.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 127047922) is 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is OEUFEFKBLXBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O3S/c1-30-20(35)17-9-15(4-5-31-17)36-14-2-3-16-18(10-14)37-21(32-16)33-19(34)11-6-12(22(24,25)26)8-13(7-11)23(27,28)29/h2-10H,1H3,(H,30,35)(H,32,33,34).
What are the key properties of 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 540.45 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 127047922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).