1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

C15H16F2N2O3S — CID 84594173

IUPAC1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C15H16F2N2O3S/c1-9-14(23-7-18-9)6-19(2)5-10-3-12-13(21-8-20-12)4-11(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyRRCTZWDOXGAKAZ-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.41
Rot. Bonds6

About 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 84594173) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID84594173
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncsc1CN(C)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C15H16F2N2O3S/c1-9-14(23-7-18-9)6-19(2)5-10-3-12-13(21-8-20-12)4-11(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyRRCTZWDOXGAKAZ-UHFFFAOYSA-N
XLogP3.41
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 71999821
(1S)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 97103231
N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 69843159
5-(Trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazole
CID 174680062
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 75514359
(1R)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 97103230
2-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 109668611
2-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109668619
1-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109668721
1-[(2-Tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-2-methylguanidine
CID 109668803
2-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109668827
1-[[6-(Difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
CID 109668977

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 84594173) is 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncsc1CN(C)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is RRCTZWDOXGAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-9-14(23-7-18-9)6-19(2)5-10-3-12-13(21-8-20-12)4-11(10)22-15(16)17/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 342.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 84594173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).