(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone

C32H41N5OS — CID 176882478

IUPAC(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone
SMILESCSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ncccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C32H41N5OS/c1-39-30-12-6-5-10-27(30)24-36-20-22-37(23-21-36)32(38)31(33)26-13-17-35(18-14-26)19-15-29-28(11-7-16-34-29)25-8-3-2-4-9-25/h2-12,16,26,31H,13-15,17-24,33H2,1H3/t31-/m1/s1
InChIKeyVXXMDNXSNHMFSD-WJOKGBTCSA-N
MW543.78 g/mol
LogP4.40
Rot. Bonds9

About (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone

(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone (PubChem CID 176882478) has the molecular formula C32H41N5OS and a molecular weight of 543.78 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone
PubChem CID176882478
Molecular FormulaC32H41N5OS
Molecular Weight543.78 g/mol
Exact Mass543.30
IUPAC Name(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone
SMILESCSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ncccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C32H41N5OS/c1-39-30-12-6-5-10-27(30)24-36-20-22-37(23-21-36)32(38)31(33)26-13-17-35(18-14-26)19-15-29-28(11-7-16-34-29)25-8-3-2-4-9-25/h2-12,16,26,31H,13-15,17-24,33H2,1H3/t31-/m1/s1
InChIKeyVXXMDNXSNHMFSD-WJOKGBTCSA-N
XLogP4.40
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone?
The IUPAC name of (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone (CID 176882478) is (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone.
What is the SMILES notation for (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone?
The canonical SMILES for (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone is CSc1ccccc1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ncccc3-c3ccccc3)CC2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone?
The InChIKey is VXXMDNXSNHMFSD-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H41N5OS/c1-39-30-12-6-5-10-27(30)24-36-20-22-37(23-21-36)32(38)31(33)26-13-17-35(18-14-26)19-15-29-28(11-7-16-34-29)25-8-3-2-4-9-25/h2-12,16,26,31H,13-15,17-24,33H2,1H3/t31-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone?
(2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone has a molecular weight of 543.78 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]-2-[1-[2-(3-phenyl-2-pyridinyl)ethyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 176882478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).