N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

C13H16ClN3S — CID 55140262

IUPACN-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2cccc(Cl)c2s1)C1CC1
InChIInChI=1S/C13H16ClN3S/c1-17(9-5-6-9)8-7-15-13-16-11-4-2-3-10(14)12(11)18-13/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyOLRCPYBCIXWAQB-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.46
Rot. Bonds5

About N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine

N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 55140262) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID55140262
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1nc2cccc(Cl)c2s1)C1CC1
InChIInChI=1S/C13H16ClN3S/c1-17(9-5-6-9)8-7-15-13-16-11-4-2-3-10(14)12(11)18-13/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyOLRCPYBCIXWAQB-UHFFFAOYSA-N
XLogP3.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-1,3-benzothiazol-2-yl)amino]-N,N-dimethylacetamide
CID 43311080
N-(5-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62979402
N-(6-bromo-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 79528606
7-chloro-N-(oxolan-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 62823828
7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
N'-cyclopropyl-N'-methyl-N-(3,5,6-trichloro-2-pyridinyl)ethane-1,2-diamine
CID 102751027
N-(6-chloro-2-pyridinyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63587094
7-chloro-N-(2-pyridin-3-ylethyl)-1,3-benzothiazol-2-amine
CID 60912919
7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 60857378
N-(1H-benzimidazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55141811
N-(4-chloro-1,3-thiazol-2-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 83153379
3,5-dichloro-6-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-N-propylpyridine-2,6-diamine
CID 102758066

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine (CID 55140262) is N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNc1nc2cccc(Cl)c2s1)C1CC1.
What is the InChIKey of N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is OLRCPYBCIXWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-17(9-5-6-9)8-7-15-13-16-11-4-2-3-10(14)12(11)18-13/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine?
N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine has a molecular weight of 281.81 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 55140262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).