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

C22H18F3N5O2S — CID 155146733

IUPAC6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(N)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H18F3N5O2S/c1-11(14-4-2-3-5-17(14)32-22(23,24)25)29-20(31)13-8-15(19(26)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,26,28)(H2,27,30)(H,29,31)
InChIKeyKRODWEHVWPDNDY-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.91
Rot. Bonds5

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

6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146733) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146733
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(N)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H18F3N5O2S/c1-11(14-4-2-3-5-17(14)32-22(23,24)25)29-20(31)13-8-15(19(26)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,26,28)(H2,27,30)(H,29,31)
InChIKeyKRODWEHVWPDNDY-UHFFFAOYSA-N
XLogP4.91
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146733) is 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cnc(N)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is KRODWEHVWPDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-11(14-4-2-3-5-17(14)32-22(23,24)25)29-20(31)13-8-15(19(26)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,26,28)(H2,27,30)(H,29,31).
What are the key properties of 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).