3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid

C17H22N2O2S — CID 110447463

IUPAC3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNSQNPUVUSFCIPM-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.76
Rot. Bonds6

About 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid

3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 110447463) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID110447463
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNSQNPUVUSFCIPM-UHFFFAOYSA-N
XLogP3.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid (CID 110447463) is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid is Cc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1.
What is the InChIKey of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is NSQNPUVUSFCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 318.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 110447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).