ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H26N4O4S — CID 6464693

IUPACethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C
InChIInChI=1S/C20H26N4O4S/c1-4-28-19(26)18-14(2)21-20(29-18)22-17(25)13-23-9-11-24(12-10-23)15-5-7-16(27-3)8-6-15/h5-8H,4,9-13H2,1-3H3,(H,21,22,25)
InChIKeyMMXAUXKFCGYMOB-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.40
Rot. Bonds7

About ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6464693) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6464693
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nameethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C
InChIInChI=1S/C20H26N4O4S/c1-4-28-19(26)18-14(2)21-20(29-18)22-17(25)13-23-9-11-24(12-10-23)15-5-7-16(27-3)8-6-15/h5-8H,4,9-13H2,1-3H3,(H,21,22,25)
InChIKeyMMXAUXKFCGYMOB-UHFFFAOYSA-N
XLogP2.40
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-ethoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 858301
[2-(4-Methoxyanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4519833
(S)-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-2,4-dimethylthiazole-5-carboxamide
CID 44578033
1-[4-Methyl-2-(4-phenoxyanilino)-1,3-thiazol-5-yl]ethanone
CID 867556
Ethyl 4-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}-1-piperazinecarboxylate
CID 6473612
N,4-dimethyl-2-(4-phenylmethoxyanilino)-1,3-thiazole-5-carboxamide
CID 8128123
N-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 155530106
Ethyl 2-({[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 6494536
2-(Cyclopropanecarbonyl-amino)-4-methyl-thiazole-5-carboxylic acid (4-methoxy-phenyl)-amide
CID 857269
2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-N-(4-methyl-thiazol-2-yl)-acetamide
CID 863792
4-methyl-2-(2-phenoxyethylamino)-N-phenyl-1,3-thiazole-5-carboxamide
CID 1986175
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6464693) is ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MMXAUXKFCGYMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-4-28-19(26)18-14(2)21-20(29-18)22-17(25)13-23-9-11-24(12-10-23)15-5-7-16(27-3)8-6-15/h5-8H,4,9-13H2,1-3H3,(H,21,22,25).
What are the key properties of ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6464693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).