4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane

C14H23N3S2 — CID 102482924

IUPAC4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane
SMILESc1ccc(CN2CCSCCNCCSCC2)nc1
InChIInChI=1S/C14H23N3S2/c1-2-4-16-14(3-1)13-17-7-11-18-9-5-15-6-10-19-12-8-17/h1-4,15H,5-13H2
InChIKeyXGHWUSDTDXEXDS-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.95
Rot. Bonds2

About 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane

4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane (PubChem CID 102482924) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane
PubChem CID102482924
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Name4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane
SMILESc1ccc(CN2CCSCCNCCSCC2)nc1
InChIInChI=1S/C14H23N3S2/c1-2-4-16-14(3-1)13-17-7-11-18-9-5-15-6-10-19-12-8-17/h1-4,15H,5-13H2
InChIKeyXGHWUSDTDXEXDS-UHFFFAOYSA-N
XLogP1.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
[1-(pyridin-2-ylmethyl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357857
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
2-[(4-bromopiperidin-1-yl)methyl]pyridine
CID 80680400
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188
1-(pyridin-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 171700809
6,19-bis(pyridin-2-ylmethyl)-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),2,9,11,13,15,22,24-octaene
CID 15397322

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane?
The IUPAC name of 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane (CID 102482924) is 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane is c1ccc(CN2CCSCCNCCSCC2)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane?
The InChIKey is XGHWUSDTDXEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-2-4-16-14(3-1)13-17-7-11-18-9-5-15-6-10-19-12-8-17/h1-4,15H,5-13H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane?
4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane has a molecular weight of 297.49 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-1,7-dithia-4,10-diazacyclododecane is sourced from PubChem (CID 102482924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).