N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

C15H19N3S — CID 94282826

IUPACN-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESc1cncc(CNCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H19N3S/c1-2-6-14-13(5-1)18-15(19-14)7-9-17-11-12-4-3-8-16-10-12/h3-4,8,10,17H,1-2,5-7,9,11H2
InChIKeyGCBLUXXLICQCHV-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.75
Rot. Bonds5

About N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine

N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (PubChem CID 94282826) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
PubChem CID94282826
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
SMILESc1cncc(CNCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H19N3S/c1-2-6-14-13(5-1)18-15(19-14)7-9-17-11-12-4-3-8-16-10-12/h3-4,8,10,17H,1-2,5-7,9,11H2
InChIKeyGCBLUXXLICQCHV-UHFFFAOYSA-N
XLogP2.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.75
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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Related Compounds

4-[2-(pyridin-3-ylmethylamino)ethyl]aniline
CID 82257248
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrobromide
CID 75531303
2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 17292499
3-pyridin-3-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611789
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
2-(2-methyl-1,3-thiazol-5-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 115747393
N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 119111832
4-[(2-pyridin-3-ylethylamino)methyl]aniline
CID 115212558
N-(pyridin-3-ylmethyl)propan-1-amine;yttrium
CID 59057937
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyridin-3-ylpropanamide
CID 33040096

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine (CID 94282826) is N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is c1cncc(CNCCc2nc3c(s2)CCCC3)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is GCBLUXXLICQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-6-14-13(5-1)18-15(19-14)7-9-17-11-12-4-3-8-16-10-12/h3-4,8,10,17H,1-2,5-7,9,11H2.
What are the key properties of N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine?
N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 273.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 94282826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).