2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid

C17H21N3O2S — CID 122100477

IUPAC2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCc1ccc(Nc2nc(CN(C3CC3)C(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-3-5-13(6-4-11)18-17-19-14(10-23-17)9-20(15-7-8-15)12(2)16(21)22/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyQXTLAPWIMSZKBK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.63
Rot. Bonds7

About 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid

2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid (PubChem CID 122100477) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
PubChem CID122100477
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCc1ccc(Nc2nc(CN(C3CC3)C(C)C(=O)O)cs2)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-3-5-13(6-4-11)18-17-19-14(10-23-17)9-20(15-7-8-15)12(2)16(21)22/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyQXTLAPWIMSZKBK-UHFFFAOYSA-N
XLogP3.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

2-[cyclopropyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 122100526
(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
CID 122100250
2-[cyclobutyl-[(5-methyl-2-pyridinyl)methyl]amino]propanoic acid
CID 146135825
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 62637791
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
2-[methyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]-N-propylacetamide
CID 18083023
2-[(2-anilino-1,3-thiazol-4-yl)methyl-cyclopropylamino]ethanol
CID 56813292
cis-[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7669692
2-[cyclopropyl-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methyl]amino]propanoic acid
CID 122100426
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-cyclohexylpropanoate
CID 7753270
1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
CID 11633402
2-[cyclopropyl(thiophen-2-ylmethyl)amino]propanoic acid
CID 61448732

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid (CID 122100477) is 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid is Cc1ccc(Nc2nc(CN(C3CC3)C(C)C(=O)O)cs2)cc1.
What is the InChIKey of 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The InChIKey is QXTLAPWIMSZKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-3-5-13(6-4-11)18-17-19-14(10-23-17)9-20(15-7-8-15)12(2)16(21)22/h3-6,10,12,15H,7-9H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122100477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).