[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone

C21H24FN3OS — CID 87054441

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone
SMILESCC(C)n1cc2cc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C21H24FN3OS/c1-15(2)25-13-17-11-19(27-20(17)14-25)21(26)24-8-6-23(7-9-24)12-16-4-3-5-18(22)10-16/h3-5,10-11,13-15H,6-9,12H2,1-2H3
InChIKeyBPKGVRZMDWVOOC-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.38
Rot. Bonds4

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone (PubChem CID 87054441) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone
PubChem CID87054441
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone
SMILESCC(C)n1cc2cc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)sc2c1
InChIInChI=1S/C21H24FN3OS/c1-15(2)25-13-17-11-19(27-20(17)14-25)21(26)24-8-6-23(7-9-24)12-16-4-3-5-18(22)10-16/h3-5,10-11,13-15H,6-9,12H2,1-2H3
InChIKeyBPKGVRZMDWVOOC-UHFFFAOYSA-N
XLogP4.38
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone (CID 87054441) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone is CC(C)n1cc2cc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)sc2c1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone?
The InChIKey is BPKGVRZMDWVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-15(2)25-13-17-11-19(27-20(17)14-25)21(26)24-8-6-23(7-9-24)12-16-4-3-5-18(22)10-16/h3-5,10-11,13-15H,6-9,12H2,1-2H3.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(5-propan-2-ylthieno[2,3-c]pyrrol-2-yl)methanone is sourced from PubChem (CID 87054441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).