3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C20H25N5O2S — CID 157014275

IUPAC3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCC(C)C(O)c1nnc2ccc(C(=O)NCCc3nc4c(s3)CCCC4)cn12
InChIInChI=1S/C20H25N5O2S/c1-12(2)18(26)19-24-23-16-8-7-13(11-25(16)19)20(27)21-10-9-17-22-14-5-3-4-6-15(14)28-17/h7-8,11-12,18,26H,3-6,9-10H2,1-2H3,(H,21,27)
InChIKeyYYFBQCKWBHDJST-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.73
Rot. Bonds6

About 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 157014275) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID157014275
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCC(C)C(O)c1nnc2ccc(C(=O)NCCc3nc4c(s3)CCCC4)cn12
InChIInChI=1S/C20H25N5O2S/c1-12(2)18(26)19-24-23-16-8-7-13(11-25(16)19)20(27)21-10-9-17-22-14-5-3-4-6-15(14)28-17/h7-8,11-12,18,26H,3-6,9-10H2,1-2H3,(H,21,27)
InChIKeyYYFBQCKWBHDJST-UHFFFAOYSA-N
XLogP2.73
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 157014275) is 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CC(C)C(O)c1nnc2ccc(C(=O)NCCc3nc4c(s3)CCCC4)cn12.
What is the InChIKey of 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is YYFBQCKWBHDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12(2)18(26)19-24-23-16-8-7-13(11-25(16)19)20(27)21-10-9-17-22-14-5-3-4-6-15(14)28-17/h7-8,11-12,18,26H,3-6,9-10H2,1-2H3,(H,21,27).
What are the key properties of 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 157014275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).