5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide

C22H17F3N4O3S — CID 155146663

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O3S/c1-31-20-16(19(30)27-10-12-3-2-4-15(7-12)32-22(23,24)25)8-14(11-28-20)13-5-6-17-18(9-13)33-21(26)29-17/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyQVOABEGAZAHTOT-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.78
Rot. Bonds6

About 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide

5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 155146663) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID155146663
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H17F3N4O3S/c1-31-20-16(19(30)27-10-12-3-2-4-15(7-12)32-22(23,24)25)8-14(11-28-20)13-5-6-17-18(9-13)33-21(26)29-17/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeyQVOABEGAZAHTOT-UHFFFAOYSA-N
XLogP4.78
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate
CID 155146767
5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-6-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopropylmethoxy)phenyl]methyl]pyridine-3-carboxamide;[5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 164988643
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-cyclopropyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 142412294
methyl 2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoate
CID 126598523
[5-(2-amino-1,3-benzothiazol-6-yl)-3-pyridinyl]methylcarbamic acid
CID 87562851
5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[1-(4-fluorophenyl)ethyl]pyrazol-4-yl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;1-[1-(4-fluorophenyl)ethyl]pyrazol-4-amine
CID 164994929
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081975
methyl 2-chloro-3-hydroxy-5-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]benzoate
CID 126598517
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate
CID 59406291
2-N,4-N-bis[[3-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-dicarboxamide
CID 10142418

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 155146663) is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QVOABEGAZAHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-31-20-16(19(30)27-10-12-3-2-4-15(7-12)32-22(23,24)25)8-14(11-28-20)13-5-6-17-18(9-13)33-21(26)29-17/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).