methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate

C22H24N2O2S — CID 67146155

IUPACmethyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
SMILESCCCN(Cc1ccc(C(=O)OC)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C22H24N2O2S/c1-4-14-24(15-17-10-12-19(13-11-17)21(25)26-3)22-23-20(16(2)27-22)18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3
InChIKeyNQEOJHHAHKBDHN-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.32
Rot. Bonds7

About methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate

methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate (PubChem CID 67146155) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
PubChem CID67146155
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Namemethyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
SMILESCCCN(Cc1ccc(C(=O)OC)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C22H24N2O2S/c1-4-14-24(15-17-10-12-19(13-11-17)21(25)26-3)22-23-20(16(2)27-22)18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3
InChIKeyNQEOJHHAHKBDHN-UHFFFAOYSA-N
XLogP5.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate (CID 67146155) is methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate is CCCN(Cc1ccc(C(=O)OC)cc1)c1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate?
The InChIKey is NQEOJHHAHKBDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-14-24(15-17-10-12-19(13-11-17)21(25)26-3)22-23-20(16(2)27-22)18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3.
What are the key properties of methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate?
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate has a molecular weight of 380.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate is sourced from PubChem (CID 67146155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).