2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine

C13H14N2O2S — CID 61168858

IUPAC2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3cscn3)cc2O1
InChIInChI=1S/C13H14N2O2S/c1-13(2)16-11-4-3-9(5-12(11)17-13)14-6-10-7-18-8-15-10/h3-5,7-8,14H,6H2,1-2H3
InChIKeyUXDAPOJOWSVIBR-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.26
Rot. Bonds3

About 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine

2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 61168858) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID61168858
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3cscn3)cc2O1
InChIInChI=1S/C13H14N2O2S/c1-13(2)16-11-4-3-9(5-12(11)17-13)14-6-10-7-18-8-15-10/h3-5,7-8,14H,6H2,1-2H3
InChIKeyUXDAPOJOWSVIBR-UHFFFAOYSA-N
XLogP3.26
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60696357
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 60982260
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 87004703
3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488
6-methyl-N-(1,3-thiazol-4-ylmethyl)pyridin-3-amine
CID 81497978
4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685427
4-chloro-3-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107268113
N-(1,3-thiazol-4-ylmethyl)-1H-indazol-5-amine
CID 60696868
N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106816283
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine (CID 61168858) is 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine is CC1(C)Oc2ccc(NCc3cscn3)cc2O1.
What is the InChIKey of 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is UXDAPOJOWSVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2)16-11-4-3-9(5-12(11)17-13)14-6-10-7-18-8-15-10/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 262.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 61168858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).