N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide

C19H16N4OS — CID 53173086

IUPACN-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCc3ccccc3)cs2)c2cccnc21
InChIInChI=1S/C19H16N4OS/c1-23-11-15(14-8-5-9-20-17(14)23)19-22-16(12-25-19)18(24)21-10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,21,24)
InChIKeyOVBMLTXHAAATLS-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.63
Rot. Bonds4

About N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide

N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 53173086) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID53173086
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC NameN-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCc3ccccc3)cs2)c2cccnc21
InChIInChI=1S/C19H16N4OS/c1-23-11-15(14-8-5-9-20-17(14)23)19-22-16(12-25-19)18(24)21-10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,21,24)
InChIKeyOVBMLTXHAAATLS-UHFFFAOYSA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide (CID 53173086) is N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide is Cn1cc(-c2nc(C(=O)NCc3ccccc3)cs2)c2cccnc21.
What is the InChIKey of N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is OVBMLTXHAAATLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-23-11-15(14-8-5-9-20-17(14)23)19-22-16(12-25-19)18(24)21-10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,21,24).
What are the key properties of N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53173086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).