2-[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]-1,3,4-thiadiazole

C14H14N8S — CID 141355609

IUPAC2-[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]-1,3,4-thiadiazole
SMILESc1cc2c(ncn3nnc(C4CCN(c5nncs5)CC4)c23)[nH]1
InChIInChI=1S/C14H14N8S/c1-4-15-13-10(1)12-11(18-20-22(12)7-16-13)9-2-5-21(6-3-9)14-19-17-8-23-14/h1,4,7-9,15H,2-3,5-6H2
InChIKeyKBCRTZVMXZFJKJ-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.84
Rot. Bonds2

About 2-[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]-1,3,4-thiadiazole

2-[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]-1,3,4-thiadiazole (PubChem CID 141355609) has the molecular formula C14H14N8S and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[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]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[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]-1,3,4-thiadiazole
PubChem CID141355609
Molecular FormulaC14H14N8S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name2-[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]-1,3,4-thiadiazole
SMILESc1cc2c(ncn3nnc(C4CCN(c5nncs5)CC4)c23)[nH]1
InChIInChI=1S/C14H14N8S/c1-4-15-13-10(1)12-11(18-20-22(12)7-16-13)9-2-5-21(6-3-9)14-19-17-8-23-14/h1,4,7-9,15H,2-3,5-6H2
InChIKeyKBCRTZVMXZFJKJ-UHFFFAOYSA-N
XLogP1.84
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[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]-1,3,4-thiadiazole with MolForge

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Related Compounds

[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980302
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-[[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]benzonitrile
CID 136980226
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
CID 136980239
3-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980268
3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 137047181
N-[2-(4-chlorophenyl)ethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexan-1-amine
CID 136980505
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374

Frequently Asked Questions

What is the IUPAC name of 2-[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]-1,3,4-thiadiazole?
The IUPAC name of 2-[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]-1,3,4-thiadiazole (CID 141355609) is 2-[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]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[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]-1,3,4-thiadiazole?
The canonical SMILES for 2-[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]-1,3,4-thiadiazole is c1cc2c(ncn3nnc(C4CCN(c5nncs5)CC4)c23)[nH]1.
What is the InChIKey of 2-[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]-1,3,4-thiadiazole?
The InChIKey is KBCRTZVMXZFJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8S/c1-4-15-13-10(1)12-11(18-20-22(12)7-16-13)9-2-5-21(6-3-9)14-19-17-8-23-14/h1,4,7-9,15H,2-3,5-6H2.
What are the key properties of 2-[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]-1,3,4-thiadiazole?
2-[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]-1,3,4-thiadiazole has a molecular weight of 326.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1,3,4-thiadiazole is sourced from PubChem (CID 141355609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).