3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C20H19N3O2S — CID 72690259

IUPAC3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC(c2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C20H19N3O2S/c24-19(4-3-17-2-1-13-25-17)23-11-7-16(8-12-23)20-22-18(14-26-20)15-5-9-21-10-6-15/h1-6,9-10,13-14,16H,7-8,11-12H2
InChIKeyBQKDFSMEXMGOND-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.22
Rot. Bonds4

About 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 72690259) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID72690259
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC(c2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C20H19N3O2S/c24-19(4-3-17-2-1-13-25-17)23-11-7-16(8-12-23)20-22-18(14-26-20)15-5-9-21-10-6-15/h1-6,9-10,13-14,16H,7-8,11-12H2
InChIKeyBQKDFSMEXMGOND-UHFFFAOYSA-N
XLogP4.22
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 72690259) is 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccco1)N1CCC(c2nc(-c3ccncc3)cs2)CC1.
What is the InChIKey of 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BQKDFSMEXMGOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-19(4-3-17-2-1-13-25-17)23-11-7-16(8-12-23)20-22-18(14-26-20)15-5-9-21-10-6-15/h1-6,9-10,13-14,16H,7-8,11-12H2.
What are the key properties of 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 365.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72690259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).