N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine

C18H18N2S — CID 79825698

IUPACN-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESc1ccc(Cc2nc3ccccc3s2)c(CNC2CC2)c1
InChIInChI=1S/C18H18N2S/c1-2-6-14(12-19-15-9-10-15)13(5-1)11-18-20-16-7-3-4-8-17(16)21-18/h1-8,15,19H,9-12H2
InChIKeyUDCIWXYIDVYUIP-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.14
Rot. Bonds5

About N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine

N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine (PubChem CID 79825698) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
PubChem CID79825698
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC NameN-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESc1ccc(Cc2nc3ccccc3s2)c(CNC2CC2)c1
InChIInChI=1S/C18H18N2S/c1-2-6-14(12-19-15-9-10-15)13(5-1)11-18-20-16-7-3-4-8-17(16)21-18/h1-8,15,19H,9-12H2
InChIKeyUDCIWXYIDVYUIP-UHFFFAOYSA-N
XLogP4.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
N-(1,3-benzothiazol-2-ylmethyl)-4-ethylcycloheptan-1-amine
CID 65082467
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-[2-(1,3-benzothiazol-2-yl)ethyl]thian-4-amine
CID 43394930
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine
CID 104631797
N-(1,3-benzothiazol-2-ylmethyl)-2-chlorocycloheptan-1-amine
CID 104632079

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine (CID 79825698) is N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine is c1ccc(Cc2nc3ccccc3s2)c(CNC2CC2)c1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is UDCIWXYIDVYUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-6-14(12-19-15-9-10-15)13(5-1)11-18-20-16-7-3-4-8-17(16)21-18/h1-8,15,19H,9-12H2.
What are the key properties of N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine?
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 294.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 79825698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).