ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C18H29N3S — CID 169194308

IUPACethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESCC.CCC1CCc2scnc2C1.c1cc2n(n1)CCCC2
InChIInChI=1S/C9H13NS.C7H10N2.C2H6/c1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-9-7(3-1)4-5-8-9;1-2/h6-7H,2-5H2,1H3;4-5H,1-3,6H2;1-2H3
InChIKeyGINNOIHDLGKOJN-UHFFFAOYSA-N
MW319.52 g/mol
LogP4.90
Rot. Bonds1

About ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 169194308) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

Compound Nameethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
PubChem CID169194308
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Nameethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
SMILESCC.CCC1CCc2scnc2C1.c1cc2n(n1)CCCC2
InChIInChI=1S/C9H13NS.C7H10N2.C2H6/c1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-9-7(3-1)4-5-8-9;1-2/h6-7H,2-5H2,1H3;4-5H,1-3,6H2;1-2H3
InChIKeyGINNOIHDLGKOJN-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The IUPAC name of ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 169194308) is ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.
What is the SMILES notation for ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The canonical SMILES for ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is CC.CCC1CCc2scnc2C1.c1cc2n(n1)CCCC2.
What is the InChIKey of ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
The InChIKey is GINNOIHDLGKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C7H10N2.C2H6/c1-2-7-3-4-9-8(5-7)10-6-11-9;1-2-6-9-7(3-1)4-5-8-9;1-2/h6-7H,2-5H2,1H3;4-5H,1-3,6H2;1-2H3.
What are the key properties of ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?
ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 319.52 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 169194308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).