3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol

C24H26F2N2OS — CID 10173430

IUPAC3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1c(F)cccc1F
InChIInChI=1S/C24H26F2N2OS/c1-16-13-28(17(2)12-27(16)14-21-22(25)7-4-8-23(21)26)24(19-9-10-30-15-19)18-5-3-6-20(29)11-18/h3-11,15-17,24,29H,12-14H2,1-2H3/t16-,17+,24+/m1/s1
InChIKeyKFSDQPQRRJZMSV-KCYKTTMJSA-N
MW428.55 g/mol
LogP5.42
Rot. Bonds5

About 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol

3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol (PubChem CID 10173430) has the molecular formula C24H26F2N2OS and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol.

Molecular Properties

Compound Name3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
PubChem CID10173430
Molecular FormulaC24H26F2N2OS
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1c(F)cccc1F
InChIInChI=1S/C24H26F2N2OS/c1-16-13-28(17(2)12-27(16)14-21-22(25)7-4-8-23(21)26)24(19-9-10-30-15-19)18-5-3-6-20(29)11-18/h3-11,15-17,24,29H,12-14H2,1-2H3/t16-,17+,24+/m1/s1
InChIKeyKFSDQPQRRJZMSV-KCYKTTMJSA-N
XLogP5.42
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(7R,8R,9aR)-7,8-dimethyl-2-(thiophen-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094388
3-[(7R,8R,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094389
7-Fluoro-11-(4-methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepin-2-ol
CID 51210
3-[3,4-Dimethyl-1-(2-thiophen-2-yl-ethyl)-piperidin-4-yl]-phenol
CID 10381008
2-(Piperidin-1-ylmethyl)-5-(3-thiophen-2-ylpropyl)phenol
CID 122185203
1-[Piperidin-1-yl(thiophen-2-yl)methyl]naphthalen-2-ol
CID 2824718
Dibenzo(b,f)thiepin-2-ol, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, dihydrochloride
CID 39399
1-[(4-Methylpiperidin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
CID 127027894
1-[(4-Methylpiperazin-1-yl)-thiophen-2-ylmethyl]naphthalen-2-ol
CID 127029150
3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-4-yl}phenol
CID 165477685
4-[[methyl-[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]amino]methyl]phenol
CID 177380682
Dpi-125
CID 9798143

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The IUPAC name of 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol (CID 10173430) is 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol.
What is the SMILES notation for 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The canonical SMILES for 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol is C[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The InChIKey is KFSDQPQRRJZMSV-KCYKTTMJSA-N. The full InChI is InChI=1S/C24H26F2N2OS/c1-16-13-28(17(2)12-27(16)14-21-22(25)7-4-8-23(21)26)24(19-9-10-30-15-19)18-5-3-6-20(29)11-18/h3-11,15-17,24,29H,12-14H2,1-2H3/t16-,17+,24+/m1/s1.
What are the key properties of 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol has a molecular weight of 428.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2S,5R)-4-[(2,6-difluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol is sourced from PubChem (CID 10173430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).