(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C24H25N3O4S — CID 55435010

IUPAC(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c1
InChIInChI=1S/C24H25N3O4S/c1-15(25-16(2)28)17-5-7-18(8-6-17)21-14-32-24(26-21)27-23(29)12-9-19-13-20(30-3)10-11-22(19)31-4/h5-15H,1-4H3,(H,25,28)(H,26,27,29)/b12-9+
InChIKeyMQOMOXKODIKCEN-FMIVXFBMSA-N
MW451.55 g/mol
LogP4.68
Rot. Bonds8

About (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 55435010) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID55435010
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c1
InChIInChI=1S/C24H25N3O4S/c1-15(25-16(2)28)17-5-7-18(8-6-17)21-14-32-24(26-21)27-23(29)12-9-19-13-20(30-3)10-11-22(19)31-4/h5-15H,1-4H3,(H,25,28)(H,26,27,29)/b12-9+
InChIKeyMQOMOXKODIKCEN-FMIVXFBMSA-N
XLogP4.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.68
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)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46632612
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55415620
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 9094671
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 46632684
N-[4-[4-[(1S)-1-acetamidoethyl]phenyl]-1,3-thiazol-2-yl]-4-methoxypyridine-2-carboxamide
CID 97317188
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
(E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722717
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227109
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4138405
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194433

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 55435010) is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)c1.
What is the InChIKey of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MQOMOXKODIKCEN-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-15(25-16(2)28)17-5-7-18(8-6-17)21-14-32-24(26-21)27-23(29)12-9-19-13-20(30-3)10-11-22(19)31-4/h5-15H,1-4H3,(H,25,28)(H,26,27,29)/b12-9+.
What are the key properties of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).