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

C22H15ClF3N5O3S — CID 127046492

IUPAC4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)sc3c2)ccn1
InChIInChI=1S/C22H15ClF3N5O3S/c1-27-19(32)17-9-13(6-7-28-17)34-12-3-5-15-18(10-12)35-21(30-15)31-20(33)29-16-8-11(22(24,25)26)2-4-14(16)23/h2-10H,1H3,(H,27,32)(H2,29,30,31,33)
InChIKeyPLEKHOVTUIFNET-UHFFFAOYSA-N
MW521.91 g/mol
LogP6.16
Rot. Bonds5

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

4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 127046492) has the molecular formula C22H15ClF3N5O3S and a molecular weight of 521.91 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID127046492
Molecular FormulaC22H15ClF3N5O3S
Molecular Weight521.91 g/mol
Exact Mass521.05
IUPAC Name4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)sc3c2)ccn1
InChIInChI=1S/C22H15ClF3N5O3S/c1-27-19(32)17-9-13(6-7-28-17)34-12-3-5-15-18(10-12)35-21(30-15)31-20(33)29-16-8-11(22(24,25)26)2-4-14(16)23/h2-10H,1H3,(H,27,32)(H2,29,30,31,33)
InChIKeyPLEKHOVTUIFNET-UHFFFAOYSA-N
XLogP6.16
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 175678406
4-[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10433842
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037137
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N-methyl-4-[[2-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 171392073
N-methyl-4-[[2-(2-piperidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 142736780
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
N-methyl-4-[[2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 159896599
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
2-chloro-N-[[6-[2-chloro-4-(trifluoromethyl)phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 14441724
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 127046492) is 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[[2-chloro-5-(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)ccc4Cl)sc3c2)ccn1.
What is the InChIKey of 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PLEKHOVTUIFNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3S/c1-27-19(32)17-9-13(6-7-28-17)34-12-3-5-15-18(10-12)35-21(30-15)31-20(33)29-16-8-11(22(24,25)26)2-4-14(16)23/h2-10H,1H3,(H,27,32)(H2,29,30,31,33).
What are the key properties of 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 521.91 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 127046492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).