(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol

C15H26N4O2S — CID 159437195

IUPAC(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol
SMILESC/C(=C(\C#N)C(N)=S)N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C10H15N3OS.C5H11NO/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13;7-5-1-3-6-4-2-5/h8,14H,2-5H2,1H3,(H2,12,15);5-7H,1-4H2/b9-7-;
InChIKeyLRSMPOGOHOMPDY-VILQZVERSA-N
MW326.47 g/mol
LogP0.26
Rot. Bonds2

About (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol

(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol (PubChem CID 159437195) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol
PubChem CID159437195
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol
SMILESC/C(=C(\C#N)C(N)=S)N1CCC(O)CC1.OC1CCNCC1
InChIInChI=1S/C10H15N3OS.C5H11NO/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13;7-5-1-3-6-4-2-5/h8,14H,2-5H2,1H3,(H2,12,15);5-7H,1-4H2/b9-7-;
InChIKeyLRSMPOGOHOMPDY-VILQZVERSA-N
XLogP0.26
TPSA105.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol (CID 159437195) is (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol is C/C(=C(\C#N)C(N)=S)N1CCC(O)CC1.OC1CCNCC1.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol?
The InChIKey is LRSMPOGOHOMPDY-VILQZVERSA-N. The full InChI is InChI=1S/C10H15N3OS.C5H11NO/c1-7(9(6-11)10(12)15)13-4-2-8(14)3-5-13;7-5-1-3-6-4-2-5/h8,14H,2-5H2,1H3,(H2,12,15);5-7H,1-4H2/b9-7-;.
What are the key properties of (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol?
(Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol has a molecular weight of 326.47 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxypiperidin-1-yl)but-2-enethioamide;piperidin-4-ol is sourced from PubChem (CID 159437195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).