1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid

C21H25N3O4S — CID 75429408

IUPAC1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)cs2)cc1
InChIInChI=1S/C21H25N3O4S/c1-14-3-5-15(6-4-14)20-22-17(13-29-20)11-18(25)23(2)12-19(26)24-9-7-16(8-10-24)21(27)28/h3-6,13,16H,7-12H2,1-2H3,(H,27,28)
InChIKeyWCMMXVNHYCRFMH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.44
Rot. Bonds6

About 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 75429408) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid
PubChem CID75429408
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2nc(CC(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)cs2)cc1
InChIInChI=1S/C21H25N3O4S/c1-14-3-5-15(6-4-14)20-22-17(13-29-20)11-18(25)23(2)12-19(26)24-9-7-16(8-10-24)21(27)28/h3-6,13,16H,7-12H2,1-2H3,(H,27,28)
InChIKeyWCMMXVNHYCRFMH-UHFFFAOYSA-N
XLogP2.44
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[methyl-(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235762
N-[(2-hydroxycyclopentyl)methyl]-N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 109400065
N,N-dimethyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 78779340
1-[2-[methyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 120525461
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
(2R)-1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371423
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-[2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]acetyl]piperidine-4-carboxamide
CID 55595981
1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236340
2-methyl-1-[4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55564528
1-[2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119236286
1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810082

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid (CID 75429408) is 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid is Cc1ccc(-c2nc(CC(=O)N(C)CC(=O)N3CCC(C(=O)O)CC3)cs2)cc1.
What is the InChIKey of 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is WCMMXVNHYCRFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-3-5-15(6-4-14)20-22-17(13-29-20)11-18(25)23(2)12-19(26)24-9-7-16(8-10-24)21(27)28/h3-6,13,16H,7-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 415.52 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 75429408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).