4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole

C26H29N3OS2 — CID 155053638

IUPAC4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCN(C4CC/C(=C(/C)c5ccccc5)S4)CC3)n2)cc1
InChIInChI=1S/C26H29N3OS2/c1-19(20-6-4-3-5-7-20)24-12-13-25(32-24)28-14-16-29(17-15-28)26-27-23(18-31-26)21-8-10-22(30-2)11-9-21/h3-11,18,25H,12-17H2,1-2H3/b24-19+
InChIKeyCYUPCTBUHLZQIV-LYBHJNIJSA-N
MW463.67 g/mol
LogP6.22
Rot. Bonds5

About 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole

4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole (PubChem CID 155053638) has the molecular formula C26H29N3OS2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole
PubChem CID155053638
Molecular FormulaC26H29N3OS2
Molecular Weight463.67 g/mol
Exact Mass463.18
IUPAC Name4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCN(C4CC/C(=C(/C)c5ccccc5)S4)CC3)n2)cc1
InChIInChI=1S/C26H29N3OS2/c1-19(20-6-4-3-5-7-20)24-12-13-25(32-24)28-14-16-29(17-15-28)26-27-23(18-31-26)21-8-10-22(30-2)11-9-21/h3-11,18,25H,12-17H2,1-2H3/b24-19+
InChIKeyCYUPCTBUHLZQIV-LYBHJNIJSA-N
XLogP6.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 1477904
4-methoxy-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
CID 3223640
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
N-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]acetamide
CID 133278132
4-phenyl-2-(4-prop-1-en-2-ylpiperazin-1-yl)-1,3-thiazole
CID 163418785
1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907711
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742
benzyl (2S)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate
CID 1283055
[1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-diphenylmethanol
CID 90316479
N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine
CID 4999497
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 10552476

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole (CID 155053638) is 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole is COc1ccc(-c2csc(N3CCN(C4CC/C(=C(/C)c5ccccc5)S4)CC3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is CYUPCTBUHLZQIV-LYBHJNIJSA-N. The full InChI is InChI=1S/C26H29N3OS2/c1-19(20-6-4-3-5-7-20)24-12-13-25(32-24)28-14-16-29(17-15-28)26-27-23(18-31-26)21-8-10-22(30-2)11-9-21/h3-11,18,25H,12-17H2,1-2H3/b24-19+.
What are the key properties of 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole?
4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 463.67 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[4-[(5E)-5-(1-phenylethylidene)thiolan-2-yl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 155053638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).