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

C21H22N4O3S — CID 162644509

IUPACN-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)CCc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIInChI=1S/C21H22N4O3S/c1-25(2)12-9-18-19(14-7-10-22-11-8-14)23-21(29-18)24-20(26)17-13-27-15-5-3-4-6-16(15)28-17/h3-8,10-11,17H,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeyVFMOQQJHZNJNFG-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.09
Rot. Bonds6

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

N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162644509) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID162644509
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)CCc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIInChI=1S/C21H22N4O3S/c1-25(2)12-9-18-19(14-7-10-22-11-8-14)23-21(29-18)24-20(26)17-13-27-15-5-3-4-6-16(15)28-17/h3-8,10-11,17H,9,12-13H2,1-2H3,(H,23,24,26)
InChIKeyVFMOQQJHZNJNFG-UHFFFAOYSA-N
XLogP3.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162644509) is N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)CCc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1.
What is the InChIKey of N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VFMOQQJHZNJNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-25(2)12-9-18-19(14-7-10-22-11-8-14)23-21(29-18)24-20(26)17-13-27-15-5-3-4-6-16(15)28-17/h3-8,10-11,17H,9,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162644509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).