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

C17H28N2OS — CID 62541738

IUPACN-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESCOCCNC1(c2nc3c(s2)CCCC3)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-20-13-12-18-17(10-6-2-3-7-11-17)16-19-14-8-4-5-9-15(14)21-16/h18H,2-13H2,1H3
InChIKeyPGHNYGCSXKJNRC-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.81
Rot. Bonds5

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

N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (PubChem CID 62541738) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
PubChem CID62541738
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
SMILESCOCCNC1(c2nc3c(s2)CCCC3)CCCCCC1
InChIInChI=1S/C17H28N2OS/c1-20-13-12-18-17(10-6-2-3-7-11-17)16-19-14-8-4-5-9-15(14)21-16/h18H,2-13H2,1H3
InChIKeyPGHNYGCSXKJNRC-UHFFFAOYSA-N
XLogP3.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.81
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)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine (CID 62541738) is N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is COCCNC1(c2nc3c(s2)CCCC3)CCCCCC1.
What is the InChIKey of N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
The InChIKey is PGHNYGCSXKJNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-20-13-12-18-17(10-6-2-3-7-11-17)16-19-14-8-4-5-9-15(14)21-16/h18H,2-13H2,1H3.
What are the key properties of N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine?
N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine has a molecular weight of 308.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine is sourced from PubChem (CID 62541738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).