N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

C22H16F3N5O3S — CID 127046490

IUPACN-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C(F)(F)F)cc4)sc3c2)ccn1
InChIInChI=1S/C22H16F3N5O3S/c1-26-19(31)17-10-15(8-9-27-17)33-14-6-7-16-18(11-14)34-21(29-16)30-20(32)28-13-4-2-12(3-5-13)22(23,24)25/h2-11H,1H3,(H,26,31)(H2,28,29,30,32)
InChIKeyAYUDBHXTLHXXLP-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.51
Rot. Bonds5

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

N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 127046490) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
PubChem CID127046490
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC NameN-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C(F)(F)F)cc4)sc3c2)ccn1
InChIInChI=1S/C22H16F3N5O3S/c1-26-19(31)17-10-15(8-9-27-17)33-14-6-7-16-18(11-14)34-21(29-16)30-20(32)28-13-4-2-12(3-5-13)22(23,24)25/h2-11H,1H3,(H,26,31)(H2,28,29,30,32)
InChIKeyAYUDBHXTLHXXLP-UHFFFAOYSA-N
XLogP5.51
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 127046490) is N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C(F)(F)F)cc4)sc3c2)ccn1.
What is the InChIKey of N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
The InChIKey is AYUDBHXTLHXXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c1-26-19(31)17-10-15(8-9-27-17)33-14-6-7-16-18(11-14)34-21(29-16)30-20(32)28-13-4-2-12(3-5-13)22(23,24)25/h2-11H,1H3,(H,26,31)(H2,28,29,30,32).
What are the key properties of N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?
N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 127046490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).