3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol

C24H29FN2OS — CID 141109420

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol
SMILESCc1cccc(N2CCN(CC(C)C(O)c3csc4ccc(F)cc34)CC2)c1C
InChIInChI=1S/C24H29FN2OS/c1-16-5-4-6-22(18(16)3)27-11-9-26(10-12-27)14-17(2)24(28)21-15-29-23-8-7-19(25)13-20(21)23/h4-8,13,15,17,24,28H,9-12,14H2,1-3H3
InChIKeyOKIITVYUNCDZJF-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.15
Rot. Bonds5

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol (PubChem CID 141109420) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol
PubChem CID141109420
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol
SMILESCc1cccc(N2CCN(CC(C)C(O)c3csc4ccc(F)cc34)CC2)c1C
InChIInChI=1S/C24H29FN2OS/c1-16-5-4-6-22(18(16)3)27-11-9-26(10-12-27)14-17(2)24(28)21-15-29-23-8-7-19(25)13-20(21)23/h4-8,13,15,17,24,28H,9-12,14H2,1-3H3
InChIKeyOKIITVYUNCDZJF-UHFFFAOYSA-N
XLogP5.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol (CID 141109420) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol is Cc1cccc(N2CCN(CC(C)C(O)c3csc4ccc(F)cc34)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol?
The InChIKey is OKIITVYUNCDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2OS/c1-16-5-4-6-22(18(16)3)27-11-9-26(10-12-27)14-17(2)24(28)21-15-29-23-8-7-19(25)13-20(21)23/h4-8,13,15,17,24,28H,9-12,14H2,1-3H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol has a molecular weight of 412.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 141109420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).