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

C24H24ClN3O4S — CID 58992711

IUPACmethyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOC(CNC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1
InChIInChI=1S/C24H24ClN3O4S/c1-15-21(33-23(27-15)16-6-8-18(25)9-7-16)22(29)26-13-20-14-28(10-11-32-20)19-5-3-4-17(12-19)24(30)31-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyVNHYVQRBZSTRKN-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.19
Rot. Bonds6

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

methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate (PubChem CID 58992711) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate
PubChem CID58992711
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Namemethyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCOC(CNC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1
InChIInChI=1S/C24H24ClN3O4S/c1-15-21(33-23(27-15)16-6-8-18(25)9-7-16)22(29)26-13-20-14-28(10-11-32-20)19-5-3-4-17(12-19)24(30)31-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,26,29)
InChIKeyVNHYVQRBZSTRKN-UHFFFAOYSA-N
XLogP4.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate?
The IUPAC name of methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate (CID 58992711) is methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate is COC(=O)c1cccc(N2CCOC(CNC(=O)c3sc(-c4ccc(Cl)cc4)nc3C)C2)c1.
What is the InChIKey of methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate?
The InChIKey is VNHYVQRBZSTRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-15-21(33-23(27-15)16-6-8-18(25)9-7-16)22(29)26-13-20-14-28(10-11-32-20)19-5-3-4-17(12-19)24(30)31-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate?
methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate has a molecular weight of 485.99 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]morpholin-4-yl]benzoate is sourced from PubChem (CID 58992711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).