5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

C16H17N7S — CID 136980231

IUPAC5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cc2c(ncn3nnc(C4CCN(Cc5cncs5)CC4)c23)[nH]1
InChIInChI=1S/C16H17N7S/c1-4-18-16-13(1)15-14(20-21-23(15)9-19-16)11-2-5-22(6-3-11)8-12-7-17-10-24-12/h1,4,7,9-11,18H,2-3,5-6,8H2
InChIKeyZVWLKYCXNDODAP-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.44
Rot. Bonds3

About 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 136980231) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID136980231
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cc2c(ncn3nnc(C4CCN(Cc5cncs5)CC4)c23)[nH]1
InChIInChI=1S/C16H17N7S/c1-4-18-16-13(1)15-14(20-21-23(15)9-19-16)11-2-5-22(6-3-11)8-12-7-17-10-24-12/h1,4,7,9-11,18H,2-3,5-6,8H2
InChIKeyZVWLKYCXNDODAP-UHFFFAOYSA-N
XLogP2.44
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 136980231) is 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is c1cc2c(ncn3nnc(C4CCN(Cc5cncs5)CC4)c23)[nH]1.
What is the InChIKey of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is ZVWLKYCXNDODAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7S/c1-4-18-16-13(1)15-14(20-21-23(15)9-19-16)11-2-5-22(6-3-11)8-12-7-17-10-24-12/h1,4,7,9-11,18H,2-3,5-6,8H2.
What are the key properties of 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 339.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 136980231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).