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

C23H15F6N5O3S — CID 127047276

IUPAC4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C23H15F6N5O3S/c1-30-19(35)17-9-15(4-5-31-17)37-14-2-3-16-18(10-14)38-21(33-16)34-20(36)32-13-7-11(22(24,25)26)6-12(8-13)23(27,28)29/h2-10H,1H3,(H,30,35)(H2,32,33,34,36)
InChIKeyOSDKCMJIQPHNPE-UHFFFAOYSA-N
MW555.46 g/mol
LogP6.52
Rot. Bonds5

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

4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 127047276) has the molecular formula C23H15F6N5O3S and a molecular weight of 555.46 g/mol. Its IUPAC name is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID127047276
Molecular FormulaC23H15F6N5O3S
Molecular Weight555.46 g/mol
Exact Mass555.08
IUPAC Name4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1
InChIInChI=1S/C23H15F6N5O3S/c1-30-19(35)17-9-15(4-5-31-17)37-14-2-3-16-18(10-14)38-21(33-16)34-20(36)32-13-7-11(22(24,25)26)6-12(8-13)23(27,28)29/h2-10H,1H3,(H,30,35)(H2,32,33,34,36)
InChIKeyOSDKCMJIQPHNPE-UHFFFAOYSA-N
XLogP6.52
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 127047276) is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is OSDKCMJIQPHNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O3S/c1-30-19(35)17-9-15(4-5-31-17)37-14-2-3-16-18(10-14)38-21(33-16)34-20(36)32-13-7-11(22(24,25)26)6-12(8-13)23(27,28)29/h2-10H,1H3,(H,30,35)(H2,32,33,34,36).
What are the key properties of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 555.46 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 127047276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).