N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H18N2O3S — CID 171132761

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C16H18N2O3S/c1-9-15(22-11(3)17-9)10(2)18-16(19)14-8-20-12-6-4-5-7-13(12)21-14/h4-7,10,14H,8H2,1-3H3,(H,18,19)
InChIKeyRWDHFLBVXIPYCD-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.78
Rot. Bonds3

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 171132761) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID171132761
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(C)c(C(C)NC(=O)C2COc3ccccc3O2)s1
InChIInChI=1S/C16H18N2O3S/c1-9-15(22-11(3)17-9)10(2)18-16(19)14-8-20-12-6-4-5-7-13(12)21-14/h4-7,10,14H,8H2,1-3H3,(H,18,19)
InChIKeyRWDHFLBVXIPYCD-UHFFFAOYSA-N
XLogP2.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76888120
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 171132761) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(C)c(C(C)NC(=O)C2COc3ccccc3O2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RWDHFLBVXIPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-15(22-11(3)17-9)10(2)18-16(19)14-8-20-12-6-4-5-7-13(12)21-14/h4-7,10,14H,8H2,1-3H3,(H,18,19).
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 171132761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).