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

C19H19N3OS — CID 165060327

IUPAC2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC1(c2csc(CC(=O)c3cccn3Cc3ccncc3)n2)CC1
InChIInChI=1S/C19H19N3OS/c1-19(6-7-19)17-13-24-18(21-17)11-16(23)15-3-2-10-22(15)12-14-4-8-20-9-5-14/h2-5,8-10,13H,6-7,11-12H2,1H3
InChIKeyRCBHTILJDRCFER-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.86
Rot. Bonds6

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

2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (PubChem CID 165060327) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
PubChem CID165060327
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESCC1(c2csc(CC(=O)c3cccn3Cc3ccncc3)n2)CC1
InChIInChI=1S/C19H19N3OS/c1-19(6-7-19)17-13-24-18(21-17)11-16(23)15-3-2-10-22(15)12-14-4-8-20-9-5-14/h2-5,8-10,13H,6-7,11-12H2,1H3
InChIKeyRCBHTILJDRCFER-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (CID 165060327) is 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is CC1(c2csc(CC(=O)c3cccn3Cc3ccncc3)n2)CC1.
What is the InChIKey of 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The InChIKey is RCBHTILJDRCFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-19(6-7-19)17-13-24-18(21-17)11-16(23)15-3-2-10-22(15)12-14-4-8-20-9-5-14/h2-5,8-10,13H,6-7,11-12H2,1H3.
What are the key properties of 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone has a molecular weight of 337.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 165060327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).