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

C21H20N4O4S — CID 162665574

IUPACN-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)C(=O)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIInChI=1S/C21H20N4O4S/c1-25(2)18(26)11-17-19(13-7-9-22-10-8-13)23-21(30-17)24-20(27)16-12-28-14-5-3-4-6-15(14)29-16/h3-10,16H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyKBABELWDNBHMMH-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.61
Rot. Bonds5

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

N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162665574) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID162665574
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)C(=O)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1
InChIInChI=1S/C21H20N4O4S/c1-25(2)18(26)11-17-19(13-7-9-22-10-8-13)23-21(30-17)24-20(27)16-12-28-14-5-3-4-6-15(14)29-16/h3-10,16H,11-12H2,1-2H3,(H,23,24,27)
InChIKeyKBABELWDNBHMMH-UHFFFAOYSA-N
XLogP2.61
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.61
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)-2-oxoethyl]-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)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162665574) is N-[5-[2-(dimethylamino)-2-oxoethyl]-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)-2-oxoethyl]-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)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)C(=O)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccncc1.
What is the InChIKey of N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KBABELWDNBHMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-25(2)18(26)11-17-19(13-7-9-22-10-8-13)23-21(30-17)24-20(27)16-12-28-14-5-3-4-6-15(14)29-16/h3-10,16H,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)-2-oxoethyl]-4-pyridin-4-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162665574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).