(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C21H28N4OS — CID 56852485

IUPAC(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCSc1cccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H28N4OS/c1-27-18-6-4-5-17(13-18)14-23-15-19(20(26)16-23)24-9-11-25(12-10-24)21-7-2-3-8-22-21/h2-8,13,19-20,26H,9-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyBWBIBGPNUITHNR-PMACEKPBSA-N
MW384.55 g/mol
LogP2.17
Rot. Bonds5

About (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 56852485) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID56852485
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCSc1cccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)c1
InChIInChI=1S/C21H28N4OS/c1-27-18-6-4-5-17(13-18)14-23-15-19(20(26)16-23)24-9-11-25(12-10-24)21-7-2-3-8-22-21/h2-8,13,19-20,26H,9-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyBWBIBGPNUITHNR-PMACEKPBSA-N
XLogP2.17
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133131233
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28739874
1-(4-methylsulfanylphenyl)-4-pyridin-2-ylpiperazine
CID 171622110
1-methyl-4-[[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]pyridin-2-one
CID 126893507
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 56852485) is (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is CSc1cccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)c1.
What is the InChIKey of (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is BWBIBGPNUITHNR-PMACEKPBSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-27-18-6-4-5-17(13-18)14-23-15-19(20(26)16-23)24-9-11-25(12-10-24)21-7-2-3-8-22-21/h2-8,13,19-20,26H,9-12,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 384.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56852485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).