5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine

C18H22N2S — CID 142394295

IUPAC5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1
InChIInChI=1S/C18H22N2S/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyOOMBMKFBOWPNLJ-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.07
Rot. Bonds2

About 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine

5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142394295) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
PubChem CID142394295
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1
InChIInChI=1S/C18H22N2S/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyOOMBMKFBOWPNLJ-UHFFFAOYSA-N
XLogP3.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine with MolForge

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Related Compounds

2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142358274
4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
CID 142358276
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
CID 142394294
5,5-Dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
CID 143039092
(4E,5E)-2-cyclohexa-1,3-dien-1-yl-4,5-di(ethylidene)-1,3-thiazole
CID 163629756
(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513130

Frequently Asked Questions

What is the IUPAC name of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine (CID 142394295) is 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine is CC1=c2nc(C3=CCC=C(N(C)C)C=C3)sc2=C(C)CC1.
What is the InChIKey of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is OOMBMKFBOWPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-12-8-9-13(2)17-16(12)19-18(21-17)14-6-5-7-15(11-10-14)20(3)4/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine?
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 298.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142394295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).