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

C24H27IN2OS — CID 73334873

IUPAC3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1I
InChIInChI=1S/C24H27IN2OS/c1-17-14-27(18(2)13-26(17)15-20-6-3-4-9-23(20)25)24(21-10-11-29-16-21)19-7-5-8-22(28)12-19/h3-12,16-18,24,28H,13-15H2,1-2H3/t17-,18+,24+/m1/s1
InChIKeyOMMQUAWOIQZUEE-YTZAWJCFSA-N
MW518.46 g/mol
LogP5.74
Rot. Bonds5

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

3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol (PubChem CID 73334873) has the molecular formula C24H27IN2OS and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol.

Molecular Properties

Compound Name3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
PubChem CID73334873
Molecular FormulaC24H27IN2OS
Molecular Weight518.46 g/mol
Exact Mass518.09
IUPAC Name3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
SMILESC[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1I
InChIInChI=1S/C24H27IN2OS/c1-17-14-27(18(2)13-26(17)15-20-6-3-4-9-23(20)25)24(21-10-11-29-16-21)19-7-5-8-22(28)12-19/h3-12,16-18,24,28H,13-15H2,1-2H3/t17-,18+,24+/m1/s1
InChIKeyOMMQUAWOIQZUEE-YTZAWJCFSA-N
XLogP5.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The IUPAC name of 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol (CID 73334873) is 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol.
What is the SMILES notation for 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The canonical SMILES for 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol is C[C@@H]1CN([C@H](c2ccsc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1I.
What is the InChIKey of 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
The InChIKey is OMMQUAWOIQZUEE-YTZAWJCFSA-N. The full InChI is InChI=1S/C24H27IN2OS/c1-17-14-27(18(2)13-26(17)15-20-6-3-4-9-23(20)25)24(21-10-11-29-16-21)19-7-5-8-22(28)12-19/h3-12,16-18,24,28H,13-15H2,1-2H3/t17-,18+,24+/m1/s1.
What are the key properties of 3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol?
3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol has a molecular weight of 518.46 g/mol, XLogP of 5.74, 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-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol is sourced from PubChem (CID 73334873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).