(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

C26H31FN4OS — CID 1032422

IUPAC(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(CN(Cc3ccc(C)cc3)Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H31FN4OS/c1-3-29-12-14-31(15-13-29)26(32)24-19-33-25(28-24)18-30(16-21-6-4-20(2)5-7-21)17-22-8-10-23(27)11-9-22/h4-11,19H,3,12-18H2,1-2H3
InChIKeyXFWYDSZLAMJMTK-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.57
Rot. Bonds8

About (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone

(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (PubChem CID 1032422) has the molecular formula C26H31FN4OS and a molecular weight of 466.63 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
PubChem CID1032422
Molecular FormulaC26H31FN4OS
Molecular Weight466.63 g/mol
Exact Mass466.22
IUPAC Name(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(CN(Cc3ccc(C)cc3)Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H31FN4OS/c1-3-29-12-14-31(15-13-29)26(32)24-19-33-25(28-24)18-30(16-21-6-4-20(2)5-7-21)17-22-8-10-23(27)11-9-22/h4-11,19H,3,12-18H2,1-2H3
InChIKeyXFWYDSZLAMJMTK-UHFFFAOYSA-N
XLogP4.57
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032429
[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 1032345
[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 4608212
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46124830
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032515
1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067610
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42779165
ethyl 4-[2-[[(4-tert-butylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4170443
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838905
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone (CID 1032422) is (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is CCN1CCN(C(=O)c2csc(CN(Cc3ccc(C)cc3)Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is XFWYDSZLAMJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4OS/c1-3-29-12-14-31(15-13-29)26(32)24-19-33-25(28-24)18-30(16-21-6-4-20(2)5-7-21)17-22-8-10-23(27)11-9-22/h4-11,19H,3,12-18H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 466.63 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1032422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).