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

C24H24ClN3O3S — CID 58992616

IUPACmethyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC[C@@H](NC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1
InChIInChI=1S/C24H24ClN3O3S/c1-15-21(32-23(26-15)16-8-10-18(25)11-9-16)22(29)27-19-6-4-12-28(14-19)20-7-3-5-17(13-20)24(30)31-2/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,27,29)/t19-/m1/s1
InChIKeySUXHDZVIRIZEKN-LJQANCHMSA-N
MW469.99 g/mol
LogP4.96
Rot. Bonds5

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

methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate (PubChem CID 58992616) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
PubChem CID58992616
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Namemethyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC[C@@H](NC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1
InChIInChI=1S/C24H24ClN3O3S/c1-15-21(32-23(26-15)16-8-10-18(25)11-9-16)22(29)27-19-6-4-12-28(14-19)20-7-3-5-17(13-20)24(30)31-2/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,27,29)/t19-/m1/s1
InChIKeySUXHDZVIRIZEKN-LJQANCHMSA-N
XLogP4.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate (CID 58992616) is methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate is COC(=O)c1cccc(N2CCC[C@@H](NC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1.
What is the InChIKey of methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate?
The InChIKey is SUXHDZVIRIZEKN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-15-21(32-23(26-15)16-8-10-18(25)11-9-16)22(29)27-19-6-4-12-28(14-19)20-7-3-5-17(13-20)24(30)31-2/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,27,29)/t19-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate?
methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate has a molecular weight of 469.99 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 58992616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).