4-[[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]thiadiazole

C15H16N8S — CID 136980266

IUPAC4-[[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]thiadiazole
SMILESc1cc2c(ncn3nnc(C4CCN(Cc5csnn5)CC4)c23)[nH]1
InChIInChI=1S/C15H16N8S/c1-4-16-15-12(1)14-13(19-20-23(14)9-17-15)10-2-5-22(6-3-10)7-11-8-24-21-18-11/h1,4,8-10,16H,2-3,5-7H2
InChIKeySMPQVUVZVLHXCO-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.84
Rot. Bonds3

About 4-[[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]thiadiazole

4-[[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]thiadiazole (PubChem CID 136980266) has the molecular formula C15H16N8S and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[[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]thiadiazole.

Molecular Properties

Compound Name4-[[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]thiadiazole
PubChem CID136980266
Molecular FormulaC15H16N8S
Molecular Weight340.42 g/mol
Exact Mass340.12
IUPAC Name4-[[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]thiadiazole
SMILESc1cc2c(ncn3nnc(C4CCN(Cc5csnn5)CC4)c23)[nH]1
InChIInChI=1S/C15H16N8S/c1-4-16-15-12(1)14-13(19-20-23(14)9-17-15)10-2-5-22(6-3-10)7-11-8-24-21-18-11/h1,4,8-10,16H,2-3,5-7H2
InChIKeySMPQVUVZVLHXCO-UHFFFAOYSA-N
XLogP1.84
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[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]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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]thiadiazole?
The IUPAC name of 4-[[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]thiadiazole (CID 136980266) is 4-[[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]thiadiazole.
What is the SMILES notation for 4-[[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]thiadiazole?
The canonical SMILES for 4-[[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]thiadiazole is c1cc2c(ncn3nnc(C4CCN(Cc5csnn5)CC4)c23)[nH]1.
What is the InChIKey of 4-[[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]thiadiazole?
The InChIKey is SMPQVUVZVLHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8S/c1-4-16-15-12(1)14-13(19-20-23(14)9-17-15)10-2-5-22(6-3-10)7-11-8-24-21-18-11/h1,4,8-10,16H,2-3,5-7H2.
What are the key properties of 4-[[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]thiadiazole?
4-[[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]thiadiazole has a molecular weight of 340.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]thiadiazole is sourced from PubChem (CID 136980266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).