(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

C21H25N3OS — CID 71450158

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C21H25N3OS/c1-15-8-12-26-19(15)4-5-20(25)23-21-17-6-10-24(11-7-17)18(21)13-16-3-2-9-22-14-16/h2-5,8-9,12,14,17-18,21H,6-7,10-11,13H2,1H3,(H,23,25)/b5-4+/t18-,21+/m0/s1
InChIKeyDIPCYWZEQFODFH-BLCVROGKSA-N
MW367.52 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (PubChem CID 71450158) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
PubChem CID71450158
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C21H25N3OS/c1-15-8-12-26-19(15)4-5-20(25)23-21-17-6-10-24(11-7-17)18(21)13-16-3-2-9-22-14-16/h2-5,8-9,12,14,17-18,21H,6-7,10-11,13H2,1H3,(H,23,25)/b5-4+/t18-,21+/m0/s1
InChIKeyDIPCYWZEQFODFH-BLCVROGKSA-N
XLogP3.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide (CID 71450158) is (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is Cc1ccsc1/C=C/C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
The InChIKey is DIPCYWZEQFODFH-BLCVROGKSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-8-12-26-19(15)4-5-20(25)23-21-17-6-10-24(11-7-17)18(21)13-16-3-2-9-22-14-16/h2-5,8-9,12,14,17-18,21H,6-7,10-11,13H2,1H3,(H,23,25)/b5-4+/t18-,21+/m0/s1.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide has a molecular weight of 367.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide is sourced from PubChem (CID 71450158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).