4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole

C17H18N2O2S — CID 154741223

IUPAC4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(CN3C4CCC3CC4)cs1)OCO2
InChIInChI=1S/C17H18N2O2S/c1-6-15-16(21-10-20-15)7-11(1)17-18-12(9-22-17)8-19-13-2-3-14(19)5-4-13/h1,6-7,9,13-14H,2-5,8,10H2
InChIKeyNRIQSUVZYHLHQU-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.67
Rot. Bonds3

About 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole

4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole (PubChem CID 154741223) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
PubChem CID154741223
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
SMILESc1cc2c(cc1-c1nc(CN3C4CCC3CC4)cs1)OCO2
InChIInChI=1S/C17H18N2O2S/c1-6-15-16(21-10-20-15)7-11(1)17-18-12(9-22-17)8-19-13-2-3-14(19)5-4-13/h1,6-7,9,13-14H,2-5,8,10H2
InChIKeyNRIQSUVZYHLHQU-UHFFFAOYSA-N
XLogP3.67
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole with MolForge

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Related Compounds

1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968502
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
(2S)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxamide
CID 95161172
(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95292660
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-thiazole
CID 116891760
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119647798
[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781006
2-(1,3-benzodioxol-5-yl)-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 22199826

Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole (CID 154741223) is 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole is c1cc2c(cc1-c1nc(CN3C4CCC3CC4)cs1)OCO2.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole?
The InChIKey is NRIQSUVZYHLHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-6-15-16(21-10-20-15)7-11(1)17-18-12(9-22-17)8-19-13-2-3-14(19)5-4-13/h1,6-7,9,13-14H,2-5,8,10H2.
What are the key properties of 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole?
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole has a molecular weight of 314.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole is sourced from PubChem (CID 154741223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).