(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide

C22H32N6OS — CID 53377868

IUPAC(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
SMILESC/C=C\S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CCNCC2)nn1)C1CCC(C)CC1
InChIInChI=1S/C22H32N6OS/c1-3-13-30-14-8-20(29)25-21(18-6-4-17(2)5-7-18)19-15-28(27-26-19)22(16-23)9-11-24-12-10-22/h3,8,13-15,17-18,21,24H,4-7,9-12H2,1-2H3,(H,25,29)/b13-3-,14-8+/t17?,18?,21-/m0/s1
InChIKeyILXLHYVXICZLMR-RHTHNKRRSA-N
MW428.61 g/mol
LogP3.64
Rot. Bonds7

About (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide

(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide (PubChem CID 53377868) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
PubChem CID53377868
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
SMILESC/C=C\S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CCNCC2)nn1)C1CCC(C)CC1
InChIInChI=1S/C22H32N6OS/c1-3-13-30-14-8-20(29)25-21(18-6-4-17(2)5-7-18)19-15-28(27-26-19)22(16-23)9-11-24-12-10-22/h3,8,13-15,17-18,21,24H,4-7,9-12H2,1-2H3,(H,25,29)/b13-3-,14-8+/t17?,18?,21-/m0/s1
InChIKeyILXLHYVXICZLMR-RHTHNKRRSA-N
XLogP3.64
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The IUPAC name of (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide (CID 53377868) is (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide.
What is the SMILES notation for (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The canonical SMILES for (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide is C/C=C\S/C=C/C(=O)N[C@H](c1cn(C2(C#N)CCNCC2)nn1)C1CCC(C)CC1.
What is the InChIKey of (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The InChIKey is ILXLHYVXICZLMR-RHTHNKRRSA-N. The full InChI is InChI=1S/C22H32N6OS/c1-3-13-30-14-8-20(29)25-21(18-6-4-17(2)5-7-18)19-15-28(27-26-19)22(16-23)9-11-24-12-10-22/h3,8,13-15,17-18,21,24H,4-7,9-12H2,1-2H3,(H,25,29)/b13-3-,14-8+/t17?,18?,21-/m0/s1.
What are the key properties of (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
(E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide has a molecular weight of 428.61 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(S)-[1-(4-cyanopiperidin-4-yl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide is sourced from PubChem (CID 53377868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).