12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C20H18N6S — CID 44546169

IUPAC12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12
InChIInChI=1S/C20H18N6S/c21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26/h6-7,9-10,12H,1-5,11H2,(H,23,25)
InChIKeyMBPIPVLDYQCJKR-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.09
Rot. Bonds3

About 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44546169) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44546169
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC Name12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12
InChIInChI=1S/C20H18N6S/c21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26/h6-7,9-10,12H,1-5,11H2,(H,23,25)
InChIKeyMBPIPVLDYQCJKR-UHFFFAOYSA-N
XLogP4.09
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[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-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44546169) is 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is MBPIPVLDYQCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S/c21-8-14-7-16-17-6-13(9-23-19(17)25-18(16)10-22-14)20-24-15(12-27-20)11-26-4-2-1-3-5-26/h6-7,9-10,12H,1-5,11H2,(H,23,25).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 374.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44546169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).