1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine

C12H11ClN2O2S — CID 104878834

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
SMILESClc1cnc(CNCc2cccc3c2OCO3)s1
InChIInChI=1S/C12H11ClN2O2S/c13-10-5-15-11(18-10)6-14-4-8-2-1-3-9-12(8)17-7-16-9/h1-3,5,14H,4,6-7H2
InChIKeyADPWQYVPSHVJPU-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.82
Rot. Bonds4

About 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine

1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 104878834) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID104878834
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
SMILESClc1cnc(CNCc2cccc3c2OCO3)s1
InChIInChI=1S/C12H11ClN2O2S/c13-10-5-15-11(18-10)6-14-4-8-2-1-3-9-12(8)17-7-16-9/h1-3,5,14H,4,6-7H2
InChIKeyADPWQYVPSHVJPU-UHFFFAOYSA-N
XLogP2.82
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 104879207
1-(1,3-benzodioxol-4-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64539317
1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56818291
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
1-(1,3-benzodioxol-4-yl)-N-[(5-bromo-2-chlorophenyl)methyl]methanamine
CID 103792717
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
3-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N-cyclohexyl-N-methylpyridin-2-amine
CID 26398138
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine (CID 104878834) is 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine is Clc1cnc(CNCc2cccc3c2OCO3)s1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is ADPWQYVPSHVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c13-10-5-15-11(18-10)6-14-4-8-2-1-3-9-12(8)17-7-16-9/h1-3,5,14H,4,6-7H2.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 282.75 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 104878834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).