4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile

C18H20N4OS — CID 96517932

IUPAC4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
SMILESC[C@H](S[C@H]1CCCN(c2cnn(C)c2)C1=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H20N4OS/c1-13(15-7-5-14(10-19)6-8-15)24-17-4-3-9-22(18(17)23)16-11-20-21(2)12-16/h5-8,11-13,17H,3-4,9H2,1-2H3/t13-,17-/m0/s1
InChIKeyDOQDBIYAYFVCAP-GUYCJALGSA-N
MW340.45 g/mol
LogP3.28
Rot. Bonds4

About 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile

4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile (PubChem CID 96517932) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
PubChem CID96517932
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile
SMILESC[C@H](S[C@H]1CCCN(c2cnn(C)c2)C1=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H20N4OS/c1-13(15-7-5-14(10-19)6-8-15)24-17-4-3-9-22(18(17)23)16-11-20-21(2)12-16/h5-8,11-13,17H,3-4,9H2,1-2H3/t13-,17-/m0/s1
InChIKeyDOQDBIYAYFVCAP-GUYCJALGSA-N
XLogP3.28
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile (CID 96517932) is 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile is C[C@H](S[C@H]1CCCN(c2cnn(C)c2)C1=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile?
The InChIKey is DOQDBIYAYFVCAP-GUYCJALGSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13(15-7-5-14(10-19)6-8-15)24-17-4-3-9-22(18(17)23)16-11-20-21(2)12-16/h5-8,11-13,17H,3-4,9H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile?
4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopiperidin-3-yl]sulfanylethyl]benzonitrile is sourced from PubChem (CID 96517932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).