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

C17H24N4OS — CID 139018625

IUPAC1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(CN3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3
InChIKeyCWHYBFBVUSCTHI-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.62
Rot. Bonds5

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

1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 139018625) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID139018625
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(CN3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3
InChIKeyCWHYBFBVUSCTHI-UHFFFAOYSA-N
XLogP2.62
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (CID 139018625) is 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is CCc1c(-c2csc(CN3CCNCC3)n2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is CWHYBFBVUSCTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3.
What are the key properties of 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 332.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 139018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).