N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

C15H16N4S — CID 58726811

IUPACN'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESc1ccc(CNCCNc2nsc3ccccc23)nc1
InChIInChI=1S/C15H16N4S/c1-2-7-14-13(6-1)15(19-20-14)18-10-9-16-11-12-5-3-4-8-17-12/h1-8,16H,9-11H2,(H,18,19)
InChIKeyZMKQUSMXQHVDOY-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.89
Rot. Bonds6

About N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine

N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 58726811) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID58726811
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC NameN'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESc1ccc(CNCCNc2nsc3ccccc23)nc1
InChIInChI=1S/C15H16N4S/c1-2-7-14-13(6-1)15(19-20-14)18-10-9-16-11-12-5-3-4-8-17-12/h1-8,16H,9-11H2,(H,18,19)
InChIKeyZMKQUSMXQHVDOY-UHFFFAOYSA-N
XLogP2.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617
3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
CID 114293539
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
6-[3-(1,2-benzothiazol-3-ylamino)propylamino]pyridine-3-carbonitrile
CID 57436385
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-phenylpropanamide
CID 143285435
2-hydroxysulfanyl-N-(pyridin-2-ylmethyl)ethanamine
CID 100924247
ethanamine;N-(pyridin-2-ylmethyl)propan-1-amine
CID 144892285

Frequently Asked Questions

What is the IUPAC name of N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 58726811) is N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is c1ccc(CNCCNc2nsc3ccccc23)nc1.
What is the InChIKey of N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is ZMKQUSMXQHVDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-7-14-13(6-1)15(19-20-14)18-10-9-16-11-12-5-3-4-8-17-12/h1-8,16H,9-11H2,(H,18,19).
What are the key properties of N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine?
N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 284.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2-benzothiazol-3-yl)-N-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 58726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).