2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

C25H37N3O2S — CID 98583956

IUPAC2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C
InChIInChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyIJNMQTVMEAXFOU-JOCHJYFZSA-N
MW443.66 g/mol
LogP3.73
Rot. Bonds9

About 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 98583956) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
PubChem CID98583956
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C
InChIInChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3/t22-/m1/s1
InChIKeyIJNMQTVMEAXFOU-JOCHJYFZSA-N
XLogP3.73
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 98587281
2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
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CID 45188212
2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
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N-[4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 45206750
N-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 29258231
2-[(2S)-4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
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2-[(2R)-1-cyclopentyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (CID 98583956) is 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc(CN4CCCC4)s3)C[C@H]2CCO)cc1C.
What is the InChIKey of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is IJNMQTVMEAXFOU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?
2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 443.66 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).