(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

C20H22F2N2O4S2 — CID 87189164

IUPAC(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2nc(CCO)cs2)cc1
InChIInChI=1S/C20H22F2N2O4S2/c1-30(27,28)15-4-2-13(3-5-15)16(8-12-9-17(21)18(22)10-12)19(26)24-20-23-14(6-7-25)11-29-20/h2-5,8,11-12,17-18,25H,6-7,9-10H2,1H3,(H,23,24,26)/b16-8+
InChIKeyXSCNYTOAFORDCB-LZYBPNLTSA-N
MW456.54 g/mol
LogP3.19
Rot. Bonds7

About (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 87189164) has the molecular formula C20H22F2N2O4S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID87189164
Molecular FormulaC20H22F2N2O4S2
Molecular Weight456.54 g/mol
Exact Mass456.10
IUPAC Name(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2nc(CCO)cs2)cc1
InChIInChI=1S/C20H22F2N2O4S2/c1-30(27,28)15-4-2-13(3-5-15)16(8-12-9-17(21)18(22)10-12)19(26)24-20-23-14(6-7-25)11-29-20/h2-5,8,11-12,17-18,25H,6-7,9-10H2,1H3,(H,23,24,26)/b16-8+
InChIKeyXSCNYTOAFORDCB-LZYBPNLTSA-N
XLogP3.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87325203
(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87324939
(E)-4-[(3S,4R)-3,4-difluorocyclopentyl]-3-(4-methylsulfonylphenyl)-1-(1,3-thiazol-2-yl)but-3-en-2-one
CID 58328492
(E)-3-(3,4-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 67250666
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 123572673
(E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)-N-(5-methylpyrazin-2-yl)prop-2-enamide
CID 67251225
(E)-N-(5-butoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)prop-2-enamide
CID 87325581
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(5-ethylpyrazin-2-yl)prop-2-enamide
CID 123514560
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfonylphenyl)prop-2-enoic acid
CID 123265292
(E)-2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 87324842
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide
CID 123302367
2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-pyrazin-2-ylprop-2-enamide
CID 123677770

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide (CID 87189164) is (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\C2CC(F)C(F)C2)C(=O)Nc2nc(CCO)cs2)cc1.
What is the InChIKey of (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is XSCNYTOAFORDCB-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H22F2N2O4S2/c1-30(27,28)15-4-2-13(3-5-15)16(8-12-9-17(21)18(22)10-12)19(26)24-20-23-14(6-7-25)11-29-20/h2-5,8,11-12,17-18,25H,6-7,9-10H2,1H3,(H,23,24,26)/b16-8+.
What are the key properties of (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 456.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorocyclopentyl)-N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 87189164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).