2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

C19H14N4O3S — CID 11632274

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C19H14N4O3S/c24-17(7-11-3-4-15-16(6-11)26-10-25-15)23-19-22-14(9-27-19)13-8-21-18-12(13)2-1-5-20-18/h1-6,8-9H,7,10H2,(H,20,21)(H,22,23,24)
InChIKeyCNCWINMCMKSGKB-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.60
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 11632274) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID11632274
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C19H14N4O3S/c24-17(7-11-3-4-15-16(6-11)26-10-25-15)23-19-22-14(9-27-19)13-8-21-18-12(13)2-1-5-20-18/h1-6,8-9H,7,10H2,(H,20,21)(H,22,23,24)
InChIKeyCNCWINMCMKSGKB-UHFFFAOYSA-N
XLogP3.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide (CID 11632274) is 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CNCWINMCMKSGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c24-17(7-11-3-4-15-16(6-11)26-10-25-15)23-19-22-14(9-27-19)13-8-21-18-12(13)2-1-5-20-18/h1-6,8-9H,7,10H2,(H,20,21)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 378.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 11632274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).