methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate

C25H26ClN3O3S — CID 58992629

IUPACmethyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCCC(CNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)C1
InChIInChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-9-11-19(26)12-10-18)23(30)27-14-17-6-5-13-29(15-17)21-8-4-3-7-20(21)25(31)32-2/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,27,30)
InChIKeyLVJOYMIUIAEHIK-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.20
Rot. Bonds6

About methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate

methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 58992629) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID58992629
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Namemethyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCCC(CNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)C1
InChIInChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-9-11-19(26)12-10-18)23(30)27-14-17-6-5-13-29(15-17)21-8-4-3-7-20(21)25(31)32-2/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,27,30)
InChIKeyLVJOYMIUIAEHIK-UHFFFAOYSA-N
XLogP5.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
CID 58992616
3-[3-[[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-methylbenzoic acid
CID 67266879
N-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-1-(2-methylphenyl)piperidine-3-carboxamide
CID 143296109
methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate
CID 58992711
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
2-[2-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methylcarbamoyl]piperidin-1-yl]phenyl]acetic acid
CID 141156821
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651049
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 55652172
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26718644
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate (CID 58992629) is methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccccc1N1CCCC(CNC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)C1.
What is the InChIKey of methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is LVJOYMIUIAEHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-9-11-19(26)12-10-18)23(30)27-14-17-6-5-13-29(15-17)21-8-4-3-7-20(21)25(31)32-2/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 484.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 58992629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).