(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C18H21N3O2S — CID 51306370

IUPAC(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)o1
InChIInChI=1S/C18H21N3O2S/c1-13-12-15(13)16-4-2-14(23-16)3-5-17(22)20-7-9-21(10-8-20)18-19-6-11-24-18/h2-6,11,13,15H,7-10,12H2,1H3/b5-3+
InChIKeyJIAXSTKZBGUGHQ-HWKANZROSA-N
MW343.45 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 51306370) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID51306370
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)o1
InChIInChI=1S/C18H21N3O2S/c1-13-12-15(13)16-4-2-14(23-16)3-5-17(22)20-7-9-21(10-8-20)18-19-6-11-24-18/h2-6,11,13,15H,7-10,12H2,1H3/b5-3+
InChIKeyJIAXSTKZBGUGHQ-HWKANZROSA-N
XLogP3.22
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.22
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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Related Compounds

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 100844934
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46565538
N-methyl-N-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]piperidin-4-yl]ethanesulfonamide
CID 72689467
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 124838922
ethyl 4-hydroxy-1-[(Z)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 129449374
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 43237027

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 51306370) is (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is CC1CC1c1ccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)o1.
What is the InChIKey of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JIAXSTKZBGUGHQ-HWKANZROSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-12-15(13)16-4-2-14(23-16)3-5-17(22)20-7-9-21(10-8-20)18-19-6-11-24-18/h2-6,11,13,15H,7-10,12H2,1H3/b5-3+.
What are the key properties of (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 51306370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).