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

C17H23N3O2S — CID 110447466

IUPAC3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid
SMILESCNc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H23N3O2S/c1-11(9-14(21)22)16-15(19-17(18-2)23-16)13-8-6-5-7-12(13)10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyYKKFZJZMAFPWQH-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.49
Rot. Bonds7

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

3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 110447466) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid
PubChem CID110447466
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid
SMILESCNc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H23N3O2S/c1-11(9-14(21)22)16-15(19-17(18-2)23-16)13-8-6-5-7-12(13)10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22)
InChIKeyYKKFZJZMAFPWQH-UHFFFAOYSA-N
XLogP3.49
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid (CID 110447466) is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid is CNc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1.
What is the InChIKey of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is YKKFZJZMAFPWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-11(9-14(21)22)16-15(19-17(18-2)23-16)13-8-6-5-7-12(13)10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,21,22).
What are the key properties of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid?
3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 333.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-(methylamino)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 110447466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).