4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole

C31H33ClN2O3S — CID 3749083

IUPAC4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(C)cc3)s2)CC1
InChIInChI=1S/C31H33ClN2O3S/c1-20-5-7-22(8-6-20)30-29(21-9-11-25(32)12-10-21)33-31(38-30)23-13-15-34(16-14-23)19-24-17-27(36-3)28(37-4)18-26(24)35-2/h5-12,17-18,23H,13-16,19H2,1-4H3
InChIKeyPKLOLUGYCQSTER-UHFFFAOYSA-N
MW549.14 g/mol
LogP7.84
Rot. Bonds8

About 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole

4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole (PubChem CID 3749083) has the molecular formula C31H33ClN2O3S and a molecular weight of 549.14 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole
PubChem CID3749083
Molecular FormulaC31H33ClN2O3S
Molecular Weight549.14 g/mol
Exact Mass548.19
IUPAC Name4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(C)cc3)s2)CC1
InChIInChI=1S/C31H33ClN2O3S/c1-20-5-7-22(8-6-20)30-29(21-9-11-25(32)12-10-21)33-31(38-30)23-13-15-34(16-14-23)19-24-17-27(36-3)28(37-4)18-26(24)35-2/h5-12,17-18,23H,13-16,19H2,1-4H3
InChIKeyPKLOLUGYCQSTER-UHFFFAOYSA-N
XLogP7.84
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.14
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole with MolForge

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Related Compounds

4-[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 59486852
3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 3766322
1-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23908185
4-(4-methoxyphenyl)-5-(4-methylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazole
CID 141352501
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[5-(2-phenylethynyl)-3-pyridinyl]methanone
CID 4658164
2-[1-[(2-methoxy-4-methylphenyl)methyl]piperidin-4-yl]-4-(4-methoxyphenyl)-N-methyl-1H-imidazole-5-carboxamide
CID 92619042
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
(3S)-1-[[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl]pyrrolidin-3-ol
CID 70762576
2-(4-chlorophenyl)-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 46083181
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
(3S)-1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95862955

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole (CID 3749083) is 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole is COc1cc(OC)c(OC)cc1CN1CCC(c2nc(-c3ccc(Cl)cc3)c(-c3ccc(C)cc3)s2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole?
The InChIKey is PKLOLUGYCQSTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3S/c1-20-5-7-22(8-6-20)30-29(21-9-11-25(32)12-10-21)33-31(38-30)23-13-15-34(16-14-23)19-24-17-27(36-3)28(37-4)18-26(24)35-2/h5-12,17-18,23H,13-16,19H2,1-4H3.
What are the key properties of 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole?
4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 549.14 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(4-methylphenyl)-2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 3749083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).