4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C19H23N3O5S — CID 35623501

IUPAC4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H23N3O5S/c1-14(27-17-4-2-15(12-20)3-5-17)18(23)21-7-9-22(10-8-21)19(24)16-6-11-28(25,26)13-16/h2-5,14,16H,6-11,13H2,1H3/t14-,16-/m0/s1
InChIKeyDSXYOFWTXHCVDQ-HOCLYGCPSA-N
MW405.48 g/mol
LogP0.43
Rot. Bonds4

About 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 35623501) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID35623501
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H23N3O5S/c1-14(27-17-4-2-15(12-20)3-5-17)18(23)21-7-9-22(10-8-21)19(24)16-6-11-28(25,26)13-16/h2-5,14,16H,6-11,13H2,1H3/t14-,16-/m0/s1
InChIKeyDSXYOFWTXHCVDQ-HOCLYGCPSA-N
XLogP0.43
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25403268
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
4-[1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 51293115
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 35623501) is 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is DSXYOFWTXHCVDQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-14(27-17-4-2-15(12-20)3-5-17)18(23)21-7-9-22(10-8-21)19(24)16-6-11-28(25,26)13-16/h2-5,14,16H,6-11,13H2,1H3/t14-,16-/m0/s1.
What are the key properties of 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 405.48 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 35623501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).