N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide

C22H20N4O3S — CID 53173029

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide
SMILESCCn1cc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c2cccnc21
InChIInChI=1S/C22H20N4O3S/c1-2-26-12-17(16-4-3-7-23-21(16)26)22-25-15(13-30-22)11-20(27)24-14-5-6-18-19(10-14)29-9-8-28-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,24,27)
InChIKeyNIOSENYOSRWVGF-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.13
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide (PubChem CID 53173029) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide
PubChem CID53173029
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide
SMILESCCn1cc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c2cccnc21
InChIInChI=1S/C22H20N4O3S/c1-2-26-12-17(16-4-3-7-23-21(16)26)22-25-15(13-30-22)11-20(27)24-14-5-6-18-19(10-14)29-9-8-28-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,24,27)
InChIKeyNIOSENYOSRWVGF-UHFFFAOYSA-N
XLogP4.13
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 53173071
2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53173070
2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 53173066
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]acetamide
CID 110386812
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16563397
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 87033761
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
CID 51118347
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095958

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide (CID 53173029) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide is CCn1cc(-c2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)c2cccnc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is NIOSENYOSRWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-26-12-17(16-4-3-7-23-21(16)26)22-25-15(13-30-22)11-20(27)24-14-5-6-18-19(10-14)29-9-8-28-18/h3-7,10,12-13H,2,8-9,11H2,1H3,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 53173029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).