N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

C19H16ClN3O3S — CID 78867431

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O3S/c20-15-6-12(7-16-18(15)26-5-4-25-16)9-22-17(24)8-14-11-27-19(23-14)13-2-1-3-21-10-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,24)
InChIKeyHLXGAWRIPFCWTK-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.49
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 78867431) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
PubChem CID78867431
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2cccnc2)n1)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H16ClN3O3S/c20-15-6-12(7-16-18(15)26-5-4-25-16)9-22-17(24)8-14-11-27-19(23-14)13-2-1-3-21-10-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,24)
InChIKeyHLXGAWRIPFCWTK-UHFFFAOYSA-N
XLogP3.49
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78864681
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 78867437
N-(pyridin-3-ylmethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084438
N-[2-(methylamino)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 119502386
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzamide
CID 55388354
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 25343258
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205416
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 55759258
2-(4-bromophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749094
N-(2-acetamidoethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 39084427
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 43326566
2-(4-acetamidophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749070

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide (CID 78867431) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2cccnc2)n1)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is HLXGAWRIPFCWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-15-6-12(7-16-18(15)26-5-4-25-16)9-22-17(24)8-14-11-27-19(23-14)13-2-1-3-21-10-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,22,24).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 401.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 78867431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).