N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine

C17H30N2OS — CID 80556446

IUPACN-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine
SMILESCCCCCC(C)(NCCOC)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N2OS/c1-4-5-8-11-17(2,18-12-13-20-3)16-19-14-9-6-7-10-15(14)21-16/h18H,4-13H2,1-3H3
InChIKeyKWNGJAIQEFPYAF-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.05
Rot. Bonds9

About N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine

N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine (PubChem CID 80556446) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine
PubChem CID80556446
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC NameN-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine
SMILESCCCCCC(C)(NCCOC)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N2OS/c1-4-5-8-11-17(2,18-12-13-20-3)16-19-14-9-6-7-10-15(14)21-16/h18H,4-13H2,1-3H3
InChIKeyKWNGJAIQEFPYAF-UHFFFAOYSA-N
XLogP4.05
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine?
The IUPAC name of N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine (CID 80556446) is N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine is CCCCCC(C)(NCCOC)c1nc2c(s1)CCCC2.
What is the InChIKey of N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine?
The InChIKey is KWNGJAIQEFPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-4-5-8-11-17(2,18-12-13-20-3)16-19-14-9-6-7-10-15(14)21-16/h18H,4-13H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine?
N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine has a molecular weight of 310.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)heptan-2-amine is sourced from PubChem (CID 80556446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).