2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

C19H17N3O3S — CID 52900330

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C19H17N3O3S/c23-18(11-13-2-3-16-17(10-13)25-9-1-8-24-16)22-19-21-15(12-26-19)14-4-6-20-7-5-14/h2-7,10,12H,1,8-9,11H2,(H,21,22,23)
InChIKeyJXZGUVLOOUJWBD-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.55
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 52900330) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
PubChem CID52900330
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C19H17N3O3S/c23-18(11-13-2-3-16-17(10-13)25-9-1-8-24-16)22-19-21-15(12-26-19)14-4-6-20-7-5-14/h2-7,10,12H,1,8-9,11H2,(H,21,22,23)
InChIKeyJXZGUVLOOUJWBD-UHFFFAOYSA-N
XLogP3.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 41107723
2-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41107572
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 7918677
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 55487502
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
2-(4-methylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 43951124
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 55388449
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838752
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586909
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 24594736
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]acetamide
CID 24568480

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide (CID 52900330) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is O=C(Cc1ccc2c(c1)OCCCO2)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is JXZGUVLOOUJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(11-13-2-3-16-17(10-13)25-9-1-8-24-16)22-19-21-15(12-26-19)14-4-6-20-7-5-14/h2-7,10,12H,1,8-9,11H2,(H,21,22,23).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 367.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 52900330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).