2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

C17H17N3OS — CID 165060533

IUPAC2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCCc1cnc(CC(=O)c2cccn2Cc2ccncc2)s1
InChIInChI=1S/C17H17N3OS/c1-2-14-11-19-17(22-14)10-16(21)15-4-3-9-20(15)12-13-5-7-18-8-6-13/h3-9,11H,2,10,12H2,1H3
InChIKeyRCUWXJLULVPVRS-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.38
Rot. Bonds6

About 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (PubChem CID 165060533) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
PubChem CID165060533
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCCc1cnc(CC(=O)c2cccn2Cc2ccncc2)s1
InChIInChI=1S/C17H17N3OS/c1-2-14-11-19-17(22-14)10-16(21)15-4-3-9-20(15)12-13-5-7-18-8-6-13/h3-9,11H,2,10,12H2,1H3
InChIKeyRCUWXJLULVPVRS-UHFFFAOYSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (CID 165060533) is 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is CCc1cnc(CC(=O)c2cccn2Cc2ccncc2)s1.
What is the InChIKey of 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The InChIKey is RCUWXJLULVPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-14-11-19-17(22-14)10-16(21)15-4-3-9-20(15)12-13-5-7-18-8-6-13/h3-9,11H,2,10,12H2,1H3.
What are the key properties of 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone has a molecular weight of 311.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 165060533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).