ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole

C15H19N3S — CID 143119062

IUPACethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole
SMILESCC.CC1=NC2CCC=C(c3csnn3)C=C2C=C1
InChIInChI=1S/C13H13N3S.C2H6/c1-9-5-6-11-7-10(13-8-17-16-15-13)3-2-4-12(11)14-9;1-2/h3,5-8,12H,2,4H2,1H3;1-2H3
InChIKeyHFGGFHDMUYDYQU-UHFFFAOYSA-N
MW273.41 g/mol
LogP4.07
Rot. Bonds1

About ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole

ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole (PubChem CID 143119062) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole.

Molecular Properties

Compound Nameethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole
PubChem CID143119062
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Nameethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole
SMILESCC.CC1=NC2CCC=C(c3csnn3)C=C2C=C1
InChIInChI=1S/C13H13N3S.C2H6/c1-9-5-6-11-7-10(13-8-17-16-15-13)3-2-4-12(11)14-9;1-2/h3,5-8,12H,2,4H2,1H3;1-2H3
InChIKeyHFGGFHDMUYDYQU-UHFFFAOYSA-N
XLogP4.07
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole?
The IUPAC name of ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole (CID 143119062) is ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole.
What is the SMILES notation for ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole?
The canonical SMILES for ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole is CC.CC1=NC2CCC=C(c3csnn3)C=C2C=C1.
What is the InChIKey of ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole?
The InChIKey is HFGGFHDMUYDYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S.C2H6/c1-9-5-6-11-7-10(13-8-17-16-15-13)3-2-4-12(11)14-9;1-2/h3,5-8,12H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole?
ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole has a molecular weight of 273.41 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-methyl-9,9a-dihydro-8H-cyclohepta[b]pyridin-6-yl)thiadiazole is sourced from PubChem (CID 143119062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).