2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C20H20N6S — CID 135142433

IUPAC2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(Cc3cscn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H20N6S/c21-7-5-13-1-3-15(4-2-13)26-18(9-14-11-27-12-24-14)25-17-10-23-20-16(19(17)26)6-8-22-20/h6,8,10-13,15H,1-5,9H2,(H,22,23)
InChIKeyAGWQIXYKCHMRNB-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.60
Rot. Bonds4

About 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 135142433) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
PubChem CID135142433
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(Cc3cscn3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H20N6S/c21-7-5-13-1-3-15(4-2-13)26-18(9-14-11-27-12-24-14)25-17-10-23-20-16(19(17)26)6-8-22-20/h6,8,10-13,15H,1-5,9H2,(H,22,23)
InChIKeyAGWQIXYKCHMRNB-UHFFFAOYSA-N
XLogP4.60
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 135142433) is 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(Cc3cscn3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
The InChIKey is AGWQIXYKCHMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c21-7-5-13-1-3-15(4-2-13)26-18(9-14-11-27-12-24-14)25-17-10-23-20-16(19(17)26)6-8-22-20/h6,8,10-13,15H,1-5,9H2,(H,22,23).
What are the key properties of 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?
2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 376.49 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-thiazol-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 135142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).