N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine

C16H17N3S — CID 43203650

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C16H17N3S/c1-12(13-6-9-17-10-7-13)18-11-8-16-19-14-4-2-3-5-15(14)20-16/h2-7,9-10,12,18H,8,11H2,1H3
InChIKeyMPIZOPVQDCOZQC-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.58
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine (PubChem CID 43203650) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
PubChem CID43203650
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
SMILESCC(NCCc1nc2ccccc2s1)c1ccncc1
InChIInChI=1S/C16H17N3S/c1-12(13-6-9-17-10-7-13)18-11-8-16-19-14-4-2-3-5-15(14)20-16/h2-7,9-10,12,18H,8,11H2,1H3
InChIKeyMPIZOPVQDCOZQC-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-iodophenyl)ethanamine
CID 43768180
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methylheptan-3-amine
CID 43094200
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405873
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
1-pyridin-4-yl-N-(2-thiophen-2-ylethyl)ethanamine
CID 43195171

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine (CID 43203650) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine is CC(NCCc1nc2ccccc2s1)c1ccncc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
The InChIKey is MPIZOPVQDCOZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12(13-6-9-17-10-7-13)18-11-8-16-19-14-4-2-3-5-15(14)20-16/h2-7,9-10,12,18H,8,11H2,1H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine has a molecular weight of 283.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 43203650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).