(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine

C24H27IN2S — CID 73334965

IUPAC(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccsc2)[C@@H](C)CN1Cc1cccc(I)c1
InChIInChI=1S/C24H27IN2S/c1-18-15-27(19(2)14-26(18)16-20-7-6-10-23(25)13-20)24(22-11-12-28-17-22)21-8-4-3-5-9-21/h3-13,17-19,24H,14-16H2,1-2H3/t18-,19+,24?/m1/s1
InChIKeyHMKMZTPFURXVAF-WEAPTXNRSA-N
MW502.47 g/mol
LogP6.04
Rot. Bonds5

About (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine

(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine (PubChem CID 73334965) has the molecular formula C24H27IN2S and a molecular weight of 502.47 g/mol. Its IUPAC name is (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine.

Molecular Properties

Compound Name(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine
PubChem CID73334965
Molecular FormulaC24H27IN2S
Molecular Weight502.47 g/mol
Exact Mass502.09
IUPAC Name(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine
SMILESC[C@@H]1CN(C(c2ccccc2)c2ccsc2)[C@@H](C)CN1Cc1cccc(I)c1
InChIInChI=1S/C24H27IN2S/c1-18-15-27(19(2)14-26(18)16-20-7-6-10-23(25)13-20)24(22-11-12-28-17-22)21-8-4-3-5-9-21/h3-13,17-19,24H,14-16H2,1-2H3/t18-,19+,24?/m1/s1
InChIKeyHMKMZTPFURXVAF-WEAPTXNRSA-N
XLogP6.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-1-[(3-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
CID 73335061
(2R,5S)-1-[(4-fluorophenyl)methyl]-4-[(S)-(3-fluorophenyl)-thiophen-3-ylmethyl]-2,5-dimethylpiperazine
CID 73335155
3-[(S)-[(2S,5R)-4-[(2-iodophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-thiophen-3-ylmethyl]phenol
CID 73334873
3-[(S)-[(2S,5R)-2,5-dimethyl-4-[(3,4,5-trifluorophenyl)methyl]piperazin-1-yl]-thiophen-3-ylmethyl]phenol
CID 59891817
1-[4-[(S)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 159187189
1-[4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethanone
CID 147218247
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
tert-butyl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-thiophen-3-ylmethyl]phenoxy]-dimethylsilane
CID 10742475
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
1-[4-[(S)-[(2S,5R)-2,5-dimethyl-4-[(4-methylphenyl)methyl]piperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 157312292
1-[4-[(S)-[(2S,5R)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]phenyl]ethanone
CID 58619544
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine?
The IUPAC name of (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine (CID 73334965) is (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine.
What is the SMILES notation for (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine?
The canonical SMILES for (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine is C[C@@H]1CN(C(c2ccccc2)c2ccsc2)[C@@H](C)CN1Cc1cccc(I)c1.
What is the InChIKey of (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine?
The InChIKey is HMKMZTPFURXVAF-WEAPTXNRSA-N. The full InChI is InChI=1S/C24H27IN2S/c1-18-15-27(19(2)14-26(18)16-20-7-6-10-23(25)13-20)24(22-11-12-28-17-22)21-8-4-3-5-9-21/h3-13,17-19,24H,14-16H2,1-2H3/t18-,19+,24?/m1/s1.
What are the key properties of (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine?
(2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine has a molecular weight of 502.47 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(3-iodophenyl)methyl]-2,5-dimethyl-4-[(S)-phenyl(thiophen-3-yl)methyl]piperazine is sourced from PubChem (CID 73334965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).