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

C12H12N2O2S — CID 79017133

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1csc(CNc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N2O2S/c1-8-6-17-12(14-8)5-13-9-2-3-10-11(4-9)16-7-15-10/h2-4,6,13H,5,7H2,1H3
InChIKeyGUXCRSBRRAOASI-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.79
Rot. Bonds3

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

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 79017133) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID79017133
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1csc(CNc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H12N2O2S/c1-8-6-17-12(14-8)5-13-9-2-3-10-11(4-9)16-7-15-10/h2-4,6,13H,5,7H2,1H3
InChIKeyGUXCRSBRRAOASI-UHFFFAOYSA-N
XLogP2.79
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.79
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

3,4-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992547
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537827
3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688112
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 60727721
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 66385101
2-N,2-N-dimethyl-5-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine-2,5-diamine
CID 115748558
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47017062
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
N,N-dimethyl-2-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]phenyl]acetamide
CID 115633702
4,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60733825
4-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992505

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 79017133) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine is Cc1csc(CNc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is GUXCRSBRRAOASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-6-17-12(14-8)5-13-9-2-3-10-11(4-9)16-7-15-10/h2-4,6,13H,5,7H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 248.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 79017133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).