1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine

C16H25N3S — CID 100702759

IUPAC1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine
SMILESC[C@H](c1ccccn1)N1CCN(C[C@@H]2CCSC2)CC1
InChIInChI=1S/C16H25N3S/c1-14(16-4-2-3-6-17-16)19-9-7-18(8-10-19)12-15-5-11-20-13-15/h2-4,6,14-15H,5,7-13H2,1H3/t14-,15+/m1/s1
InChIKeyRUZBAPVPOBSOHI-CABCVRRESA-N
MW291.46 g/mol
LogP2.51
Rot. Bonds4

About 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine

1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine (PubChem CID 100702759) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine
PubChem CID100702759
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine
SMILESC[C@H](c1ccccn1)N1CCN(C[C@@H]2CCSC2)CC1
InChIInChI=1S/C16H25N3S/c1-14(16-4-2-3-6-17-16)19-9-7-18(8-10-19)12-15-5-11-20-13-15/h2-4,6,14-15H,5,7-13H2,1H3/t14-,15+/m1/s1
InChIKeyRUZBAPVPOBSOHI-CABCVRRESA-N
XLogP2.51
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane
CID 97100104
2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 65055730
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
[(3R)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolidin-3-yl]methanamine
CID 93096967
1-(azetidin-3-yl)-4-(1-pyridin-2-ylethyl)piperazine
CID 66202131
2-(methoxymethyl)-5-[[4-(1-pyridin-2-ylethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 167847598
(3S)-1-(1-pyridin-2-ylethyl)pyrrolidin-3-ol
CID 71301760
(3S)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolidin-3-ol
CID 86329912
1-[3-[(2R)-oxan-2-yl]oxypropyl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine
CID 124872483
2-pyridin-3-yl-1-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 75507878
3-oxo-3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 110480160
N-(cyclopropylmethyl)-1-pyridin-2-ylethanamine
CID 21278980

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine?
The IUPAC name of 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine (CID 100702759) is 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine?
The canonical SMILES for 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine is C[C@H](c1ccccn1)N1CCN(C[C@@H]2CCSC2)CC1.
What is the InChIKey of 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine?
The InChIKey is RUZBAPVPOBSOHI-CABCVRRESA-N. The full InChI is InChI=1S/C16H25N3S/c1-14(16-4-2-3-6-17-16)19-9-7-18(8-10-19)12-15-5-11-20-13-15/h2-4,6,14-15H,5,7-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine?
1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine has a molecular weight of 291.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-pyridin-2-ylethyl]-4-[[(3S)-thiolan-3-yl]methyl]piperazine is sourced from PubChem (CID 100702759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).