2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid

C18H23N3O3S — CID 119133833

IUPAC2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(NC(=O)CC(C)(C)C(=O)O)c1)Cc1cscn1
InChIInChI=1S/C18H23N3O3S/c1-18(2,17(23)24)8-16(22)20-14-6-4-5-13(7-14)9-21(3)10-15-11-25-12-19-15/h4-7,11-12H,8-10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyYWZKSIUPPRZGFJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.21
Rot. Bonds8

About 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid

2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid (PubChem CID 119133833) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
PubChem CID119133833
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(NC(=O)CC(C)(C)C(=O)O)c1)Cc1cscn1
InChIInChI=1S/C18H23N3O3S/c1-18(2,17(23)24)8-16(22)20-14-6-4-5-13(7-14)9-21(3)10-15-11-25-12-19-15/h4-7,11-12H,8-10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyYWZKSIUPPRZGFJ-UHFFFAOYSA-N
XLogP3.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
CID 86934519
(2R)-2-amino-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883865
3-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-3-phenylpropanamide
CID 119883855
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119032677
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
8-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 155964076
3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55012359
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[1-(oxolan-3-yl)ethyl]aniline
CID 119050601
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]aniline
CID 124628154
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
N'-methyl-N-phenyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 55087775

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid (CID 119133833) is 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid is CN(Cc1cccc(NC(=O)CC(C)(C)C(=O)O)c1)Cc1cscn1.
What is the InChIKey of 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid?
The InChIKey is YWZKSIUPPRZGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2,17(23)24)8-16(22)20-14-6-4-5-13(7-14)9-21(3)10-15-11-25-12-19-15/h4-7,11-12H,8-10H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid?
2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid has a molecular weight of 361.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 119133833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).