N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H20N2O3S — CID 146086644

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1csc(CNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)14-10-23-15(19-14)8-18-16(20)13-9-21-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)
InChIKeyKRWSHALWEIXTTC-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.90
Rot. Bonds3

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 146086644) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID146086644
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1csc(CNC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C17H20N2O3S/c1-17(2,3)14-10-23-15(19-14)8-18-16(20)13-9-21-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20)
InChIKeyKRWSHALWEIXTTC-UHFFFAOYSA-N
XLogP2.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318
N-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 78986031
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39997055
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4,4-difluorocyclohexane-1-carboxamide
CID 126792438
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
2-[[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125154130

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 146086644) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1csc(CNC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KRWSHALWEIXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(2,3)14-10-23-15(19-14)8-18-16(20)13-9-21-11-6-4-5-7-12(11)22-13/h4-7,10,13H,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 146086644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).