ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane

C19H33NOS — CID 166161399

IUPACethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane
SMILESCC.CCC.C[C@@H]1C=Cc2nc(C3CCOCC3)sc2CC1
InChIInChI=1S/C14H19NOS.C3H8.C2H6/c1-10-2-4-12-13(5-3-10)17-14(15-12)11-6-8-16-9-7-11;1-3-2;1-2/h2,4,10-11H,3,5-9H2,1H3;3H2,1-2H3;1-2H3/t10-;;/m1../s1
InChIKeyJIXRXINIRIKHPZ-YQFADDPSSA-N
MW323.55 g/mol
LogP6.08
Rot. Bonds1

About ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane

ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane (PubChem CID 166161399) has the molecular formula C19H33NOS and a molecular weight of 323.55 g/mol. Its IUPAC name is ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane.

Molecular Properties

Compound Nameethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane
PubChem CID166161399
Molecular FormulaC19H33NOS
Molecular Weight323.55 g/mol
Exact Mass323.23
IUPAC Nameethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane
SMILESCC.CCC.C[C@@H]1C=Cc2nc(C3CCOCC3)sc2CC1
InChIInChI=1S/C14H19NOS.C3H8.C2H6/c1-10-2-4-12-13(5-3-10)17-14(15-12)11-6-8-16-9-7-11;1-3-2;1-2/h2,4,10-11H,3,5-9H2,1H3;3H2,1-2H3;1-2H3/t10-;;/m1../s1
InChIKeyJIXRXINIRIKHPZ-YQFADDPSSA-N
XLogP6.08
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane with MolForge

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Related Compounds

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2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide
CID 162325589
2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole
CID 166161498
N-methyl-1-[2-(oxan-4-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 114363589
1-[4-(methoxymethyl)-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366077
2-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]butanenitrile
CID 116887316
N-methyl-2-(oxan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62386843
N-[[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 65334244
ethane;4-(4-ethylphenyl)oxane
CID 145044637
3-bromo-5-(oxan-4-yl)-1,2,4-thiadiazole
CID 119106311
5,5-dimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 65334457
2-methyl-3-[4-methyl-2-(oxan-4-yl)-1,3-thiazol-5-yl]propan-1-amine
CID 116884844

Frequently Asked Questions

What is the IUPAC name of ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane?
The IUPAC name of ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane (CID 166161399) is ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane.
What is the SMILES notation for ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane?
The canonical SMILES for ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane is CC.CCC.C[C@@H]1C=Cc2nc(C3CCOCC3)sc2CC1.
What is the InChIKey of ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane?
The InChIKey is JIXRXINIRIKHPZ-YQFADDPSSA-N. The full InChI is InChI=1S/C14H19NOS.C3H8.C2H6/c1-10-2-4-12-13(5-3-10)17-14(15-12)11-6-8-16-9-7-11;1-3-2;1-2/h2,4,10-11H,3,5-9H2,1H3;3H2,1-2H3;1-2H3/t10-;;/m1../s1.
What are the key properties of ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane?
ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane has a molecular weight of 323.55 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane is sourced from PubChem (CID 166161399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).