12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C19H17N6S+ — CID 123927392

IUPAC12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCc2sc(-c3c[nH+]c4[nH]c5cnc(C#N)cc5c4c3)nc2C1
InChIInChI=1S/C19H16N6S/c1-2-25-4-3-17-16(10-25)24-19(26-17)11-5-14-13-6-12(7-20)21-9-15(13)23-18(14)22-8-11/h5-6,8-9H,2-4,10H2,1H3,(H,22,23)/p+1
InChIKeyQVWANWLYWVFBGJ-UHFFFAOYSA-O
MW361.45 g/mol
LogP2.90
Rot. Bonds2

About 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 123927392) has the molecular formula C19H17N6S+ and a molecular weight of 361.45 g/mol. Its IUPAC name is 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID123927392
Molecular FormulaC19H17N6S+
Molecular Weight361.45 g/mol
Exact Mass361.12
IUPAC Name12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCCN1CCc2sc(-c3c[nH+]c4[nH]c5cnc(C#N)cc5c4c3)nc2C1
InChIInChI=1S/C19H16N6S/c1-2-25-4-3-17-16(10-25)24-19(26-17)11-5-14-13-6-12(7-20)21-9-15(13)23-18(14)22-8-11/h5-6,8-9H,2-4,10H2,1H3,(H,22,23)/p+1
InChIKeyQVWANWLYWVFBGJ-UHFFFAOYSA-O
XLogP2.90
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 123927392) is 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CCN1CCc2sc(-c3c[nH+]c4[nH]c5cnc(C#N)cc5c4c3)nc2C1.
What is the InChIKey of 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is QVWANWLYWVFBGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N6S/c1-2-25-4-3-17-16(10-25)24-19(26-17)11-5-14-13-6-12(7-20)21-9-15(13)23-18(14)22-8-11/h5-6,8-9H,2-4,10H2,1H3,(H,22,23)/p+1.
What are the key properties of 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 123927392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).