(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C25H27FN2O3S — CID 19219629

IUPAC(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCCC(C)C
InChIInChI=1S/C25H27FN2O3S/c1-16(2)13-14-31-21-11-5-18(15-22(21)30-4)6-12-23(29)27-25-28-24(17(3)32-25)19-7-9-20(26)10-8-19/h5-12,15-16H,13-14H2,1-4H3,(H,27,28,29)/b12-6+
InChIKeyFQPQSHNQBBMPIG-WUXMJOGZSA-N
MW454.57 g/mol
LogP6.34
Rot. Bonds9

About (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 19219629) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID19219629
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCCC(C)C
InChIInChI=1S/C25H27FN2O3S/c1-16(2)13-14-31-21-11-5-18(15-22(21)30-4)6-12-23(29)27-25-28-24(17(3)32-25)19-7-9-20(26)10-8-19/h5-12,15-16H,13-14H2,1-4H3,(H,27,28,29)/b12-6+
InChIKeyFQPQSHNQBBMPIG-WUXMJOGZSA-N
XLogP6.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.34
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

(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211742
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 2071747
(E)-3-(4-fluorophenyl)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7958407
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4128820
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258
ethyl 2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 3646878
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 19226922
(E)-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19212281
(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19202843
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5055721
methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19203264
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 19219629) is (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)ccc1OCCC(C)C.
What is the InChIKey of (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is FQPQSHNQBBMPIG-WUXMJOGZSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-16(2)13-14-31-21-11-5-18(15-22(21)30-4)6-12-23(29)27-25-28-24(17(3)32-25)19-7-9-20(26)10-8-19/h5-12,15-16H,13-14H2,1-4H3,(H,27,28,29)/b12-6+.
What are the key properties of (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 19219629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).