N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine

C13H16ClN3S — CID 104973899

IUPACN'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)Cc1ncc(Cl)s1
InChIInChI=1S/C13H16ClN3S/c14-12-8-16-13(18-12)10-17(7-6-15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10,15H2
InChIKeyBIDADBAUDZNFSR-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.76
Rot. Bonds6

About N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine

N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine (PubChem CID 104973899) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
PubChem CID104973899
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)Cc1ncc(Cl)s1
InChIInChI=1S/C13H16ClN3S/c14-12-8-16-13(18-12)10-17(7-6-15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10,15H2
InChIKeyBIDADBAUDZNFSR-UHFFFAOYSA-N
XLogP2.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzyl-N'-[(5-tert-butyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844372
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N'-benzyl-N'-[(4-chloro-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844295
N',N'-dibenzylethane-1,2-diamine;ethenamine
CID 67896793
N'-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912923
N'-benzyl-N'-(thiadiazol-5-ylmethyl)ethane-1,2-diamine
CID 130600119
N'-benzyl-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 107365130
N'-benzyl-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N'-methylpropane-1,3-diamine
CID 104878492
N'-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethane-1,2-diamine
CID 104859070
N'-benzyl-N'-[[6-[ethyl(methyl)amino]-3-pyridinyl]methyl]ethane-1,2-diamine;hydrochloride
CID 120844370
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
N'-benzyl-N'-(trimethylsilylmethyl)ethane-1,2-diamine
CID 122164959

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine (CID 104973899) is N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine is NCCN(Cc1ccccc1)Cc1ncc(Cl)s1.
What is the InChIKey of N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is BIDADBAUDZNFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-12-8-16-13(18-12)10-17(7-6-15)9-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10,15H2.
What are the key properties of N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 281.81 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 104973899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).