(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide

C25H31FN4O3S — CID 37259775

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCC2(N3CCOCC3)CCCCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H31FN4O3S/c1-19(31)30(22-8-4-3-7-21(22)26)24-28-20(17-34-24)9-10-23(32)27-18-25(11-5-2-6-12-25)29-13-15-33-16-14-29/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,27,32)/b10-9+
InChIKeyFGEDKRGXJZOMKM-MDZDMXLPSA-N
MW486.61 g/mol
LogP4.13
Rot. Bonds7

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide (PubChem CID 37259775) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
PubChem CID37259775
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NCC2(N3CCOCC3)CCCCC2)cs1)c1ccccc1F
InChIInChI=1S/C25H31FN4O3S/c1-19(31)30(22-8-4-3-7-21(22)26)24-28-20(17-34-24)9-10-23(32)27-18-25(11-5-2-6-12-25)29-13-15-33-16-14-29/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,27,32)/b10-9+
InChIKeyFGEDKRGXJZOMKM-MDZDMXLPSA-N
XLogP4.13
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 134056096
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
methyl 1-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 55572199
(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
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 31541973
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[3-(4-fluorophenyl)sulfanylpropyl]prop-2-enamide
CID 26635625
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(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-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide (CID 37259775) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NCC2(N3CCOCC3)CCCCC2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide?
The InChIKey is FGEDKRGXJZOMKM-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-19(31)30(22-8-4-3-7-21(22)26)24-28-20(17-34-24)9-10-23(32)27-18-25(11-5-2-6-12-25)29-13-15-33-16-14-29/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H,27,32)/b10-9+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide has a molecular weight of 486.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide is sourced from PubChem (CID 37259775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).