(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C21H25N3O4S2 — CID 56579545

IUPAC(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nccs2)C1
InChIInChI=1S/C21H25N3O4S2/c25-20(23-10-1-2-18(16-23)21-22-9-15-29-21)8-5-17-3-6-19(7-4-17)30(26,27)24-11-13-28-14-12-24/h3-9,15,18H,1-2,10-14,16H2/b8-5+
InChIKeyWTXGTMCXPCWKQR-VMPITWQZSA-N
MW447.58 g/mol
LogP2.58
Rot. Bonds5

About (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 56579545) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID56579545
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nccs2)C1
InChIInChI=1S/C21H25N3O4S2/c25-20(23-10-1-2-18(16-23)21-22-9-15-29-21)8-5-17-3-6-19(7-4-17)30(26,27)24-11-13-28-14-12-24/h3-9,15,18H,1-2,10-14,16H2/b8-5+
InChIKeyWTXGTMCXPCWKQR-VMPITWQZSA-N
XLogP2.58
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 9296351
(3-morpholin-4-ylsulfonylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532948
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532577
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532896
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579242
(3-piperidin-1-ylsulfonylthiophen-2-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56579291
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4852771
2-[(3R)-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1,3-thiazole
CID 124562567
2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119873436
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]-1,3-thiazole
CID 126775746
(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94131947
2-(cyclohexen-1-yl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86768420

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 56579545) is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC(c2nccs2)C1.
What is the InChIKey of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WTXGTMCXPCWKQR-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c25-20(23-10-1-2-18(16-23)21-22-9-15-29-21)8-5-17-3-6-19(7-4-17)30(26,27)24-11-13-28-14-12-24/h3-9,15,18H,1-2,10-14,16H2/b8-5+.
What are the key properties of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 447.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56579545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).