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

C17H20N2O3S — CID 95293563

IUPAC(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1nc(CNC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cs1
InChIInChI=1S/C17H20N2O3S/c1-10(2)17-19-12(9-23-17)8-18-16(20)15-11(3)21-13-6-4-5-7-14(13)22-15/h4-7,9-11,15H,8H2,1-3H3,(H,18,20)/t11-,15-/m1/s1
InChIKeyHMQXRVGXQFTINI-IAQYHMDHSA-N
MW332.43 g/mol
LogP3.11
Rot. Bonds4

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

(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 95293563) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID95293563
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1nc(CNC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cs1
InChIInChI=1S/C17H20N2O3S/c1-10(2)17-19-12(9-23-17)8-18-16(20)15-11(3)21-13-6-4-5-7-14(13)22-15/h4-7,9-11,15H,8H2,1-3H3,(H,18,20)/t11-,15-/m1/s1
InChIKeyHMQXRVGXQFTINI-IAQYHMDHSA-N
XLogP3.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125131729
(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52533653
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclohexanecarboxamide
CID 110728045
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
(2R,3R)-2-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52524866
(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485077
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485074
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94042033
N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 110728040
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 95293563) is (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)c1nc(CNC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cs1.
What is the InChIKey of (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HMQXRVGXQFTINI-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10(2)17-19-12(9-23-17)8-18-16(20)15-11(3)21-13-6-4-5-7-14(13)22-15/h4-7,9-11,15H,8H2,1-3H3,(H,18,20)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 95293563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).