(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide

C20H21FN4O3S — CID 9108212

IUPAC(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N2CCCC[C@H]2C(N)=O)cs1)c1ccccc1F
InChIInChI=1S/C20H21FN4O3S/c1-13(26)25(16-7-3-2-6-15(16)21)20-23-14(12-29-20)9-10-18(27)24-11-5-4-8-17(24)19(22)28/h2-3,6-7,9-10,12,17H,4-5,8,11H2,1H3,(H2,22,28)/b10-9+/t17-/m0/s1
InChIKeyXHRSHNUYAFYFFK-FVNWOWOISA-N
MW416.48 g/mol
LogP2.85
Rot. Bonds5

About (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide

(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide (PubChem CID 9108212) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
PubChem CID9108212
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)N2CCCC[C@H]2C(N)=O)cs1)c1ccccc1F
InChIInChI=1S/C20H21FN4O3S/c1-13(26)25(16-7-3-2-6-15(16)21)20-23-14(12-29-20)9-10-18(27)24-11-5-4-8-17(24)19(22)28/h2-3,6-7,9-10,12,17H,4-5,8,11H2,1H3,(H2,22,28)/b10-9+/t17-/m0/s1
InChIKeyXHRSHNUYAFYFFK-FVNWOWOISA-N
XLogP2.85
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 40988640
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 36860768
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
N-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 55918138
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-cyclopentyloxyphenyl)prop-2-enamide
CID 98837896
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
N-[4-[(E)-3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24685074
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
CID 26198839
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55972634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide (CID 9108212) is (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide is CC(=O)N(c1nc(/C=C/C(=O)N2CCCC[C@H]2C(N)=O)cs1)c1ccccc1F.
What is the InChIKey of (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The InChIKey is XHRSHNUYAFYFFK-FVNWOWOISA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-13(26)25(16-7-3-2-6-15(16)21)20-23-14(12-29-20)9-10-18(27)24-11-5-4-8-17(24)19(22)28/h2-3,6-7,9-10,12,17H,4-5,8,11H2,1H3,(H2,22,28)/b10-9+/t17-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide is sourced from PubChem (CID 9108212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).