1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine

C17H28N2S — CID 63526246

IUPAC1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESCCCC1CCc2nc(C3(N)CCCCCC3)sc2C1
InChIInChI=1S/C17H28N2S/c1-2-7-13-8-9-14-15(12-13)20-16(19-14)17(18)10-5-3-4-6-11-17/h13H,2-12,18H2,1H3
InChIKeyDDTCKROFCPTXSG-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.56
Rot. Bonds3

About 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine

1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (PubChem CID 63526246) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
PubChem CID63526246
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESCCCC1CCc2nc(C3(N)CCCCCC3)sc2C1
InChIInChI=1S/C17H28N2S/c1-2-7-13-8-9-14-15(12-13)20-16(19-14)17(18)10-5-3-4-6-11-17/h13H,2-12,18H2,1H3
InChIKeyDDTCKROFCPTXSG-UHFFFAOYSA-N
XLogP4.56
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The IUPAC name of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (CID 63526246) is 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is CCCC1CCc2nc(C3(N)CCCCCC3)sc2C1.
What is the InChIKey of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The InChIKey is DDTCKROFCPTXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-2-7-13-8-9-14-15(12-13)20-16(19-14)17(18)10-5-3-4-6-11-17/h13H,2-12,18H2,1H3.
What are the key properties of 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine has a molecular weight of 292.49 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 63526246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).