N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide

C22H24FN3O2S — CID 157030427

IUPACN-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
SMILESCC(C)(O)c1c(NC(=O)c2ccccn2)cc2sc(C3CCCCC3)nc2c1F
InChIInChI=1S/C22H24FN3O2S/c1-22(2,28)17-15(25-20(27)14-10-6-7-11-24-14)12-16-19(18(17)23)26-21(29-16)13-8-4-3-5-9-13/h6-7,10-13,28H,3-5,8-9H2,1-2H3,(H,25,27)
InChIKeyLDOZUGAFQPAFSW-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.36
Rot. Bonds4

About N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide

N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (PubChem CID 157030427) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
PubChem CID157030427
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide
SMILESCC(C)(O)c1c(NC(=O)c2ccccn2)cc2sc(C3CCCCC3)nc2c1F
InChIInChI=1S/C22H24FN3O2S/c1-22(2,28)17-15(25-20(27)14-10-6-7-11-24-14)12-16-19(18(17)23)26-21(29-16)13-8-4-3-5-9-13/h6-7,10-13,28H,3-5,8-9H2,1-2H3,(H,25,27)
InChIKeyLDOZUGAFQPAFSW-UHFFFAOYSA-N
XLogP5.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide (CID 157030427) is N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is CC(C)(O)c1c(NC(=O)c2ccccn2)cc2sc(C3CCCCC3)nc2c1F.
What is the InChIKey of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?
The InChIKey is LDOZUGAFQPAFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-22(2,28)17-15(25-20(27)14-10-6-7-11-24-14)12-16-19(18(17)23)26-21(29-16)13-8-4-3-5-9-13/h6-7,10-13,28H,3-5,8-9H2,1-2H3,(H,25,27).
What are the key properties of N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide?
N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-4-fluoro-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 157030427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).