(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide

C25H26N4O2S — CID 154668114

IUPAC(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide
SMILESC/C=C(\C=C/C(C)C)C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C25H26N4O2S/c1-4-18(9-8-17(2)3)24(31)27-15-23(30)29-25-28-22(16-32-25)21-7-5-6-20(14-21)19-10-12-26-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,27,31)(H,28,29,30)/b9-8-,18-4+
InChIKeyPLNBNNJCTJJTRC-XUDAGXLFSA-N
MW446.58 g/mol
LogP5.09
Rot. Bonds8

About (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide

(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide (PubChem CID 154668114) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide
PubChem CID154668114
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide
SMILESC/C=C(\C=C/C(C)C)C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C25H26N4O2S/c1-4-18(9-8-17(2)3)24(31)27-15-23(30)29-25-28-22(16-32-25)21-7-5-6-20(14-21)19-10-12-26-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,27,31)(H,28,29,30)/b9-8-,18-4+
InChIKeyPLNBNNJCTJJTRC-XUDAGXLFSA-N
XLogP5.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,2E)-2-ethylidene-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pent-3-enamide
CID 154668432
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-3-propan-2-ylsulfonylbenzamide
CID 166172356
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-3-trimethylsilylbenzamide
CID 166521641
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1H-imidazole-5-carboxamide
CID 154669466
N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1H-indazole-5-carboxamide
CID 153333092
2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 155026660
(2S)-2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 154668589
1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669257
[4,4-dimethyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamic acid
CID 155026568
[2-[[4-[3-[2-[acetyl(methyl)amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamic acid
CID 155026592
tert-butyl N-[2-[3-[[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propan-2-yl]carbamate
CID 166172235
[3-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
CID 175191411

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide?
The IUPAC name of (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide (CID 154668114) is (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide.
What is the SMILES notation for (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide?
The canonical SMILES for (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide is C/C=C(\C=C/C(C)C)C(=O)NCC(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide?
The InChIKey is PLNBNNJCTJJTRC-XUDAGXLFSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-4-18(9-8-17(2)3)24(31)27-15-23(30)29-25-28-22(16-32-25)21-7-5-6-20(14-21)19-10-12-26-13-11-19/h4-14,16-17H,15H2,1-3H3,(H,27,31)(H,28,29,30)/b9-8-,18-4+.
What are the key properties of (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide?
(Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide has a molecular weight of 446.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-5-methyl-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]hex-3-enamide is sourced from PubChem (CID 154668114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).