3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid

C20H25N3O3S — CID 120613883

IUPAC3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1nc(CN2CCC(C(=O)Nc3cccc(CCC(=O)O)c3)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-14-21-18(13-27-14)12-23-9-7-16(8-10-23)20(26)22-17-4-2-3-15(11-17)5-6-19(24)25/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyFMUKGFMNADMMPP-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.32
Rot. Bonds7

About 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid

3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid (PubChem CID 120613883) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
PubChem CID120613883
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1nc(CN2CCC(C(=O)Nc3cccc(CCC(=O)O)c3)CC2)cs1
InChIInChI=1S/C20H25N3O3S/c1-14-21-18(13-27-14)12-23-9-7-16(8-10-23)20(26)22-17-4-2-3-15(11-17)5-6-19(24)25/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyFMUKGFMNADMMPP-UHFFFAOYSA-N
XLogP3.32
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583155
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56513330
(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366533
N-(3-amino-4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119419388
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(prop-2-enylcarbamoylamino)phenyl]piperidine-4-carboxamide
CID 56582320
N-(2,2-diphenylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56540520
S-[2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56585308
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56585989
N-[2-(4-chloroanilino)-2-oxoethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583103
N-[2-(benzenesulfonyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56583013
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 56515562

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid (CID 120613883) is 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid is Cc1nc(CN2CCC(C(=O)Nc3cccc(CCC(=O)O)c3)CC2)cs1.
What is the InChIKey of 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is FMUKGFMNADMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14-21-18(13-27-14)12-23-9-7-16(8-10-23)20(26)22-17-4-2-3-15(11-17)5-6-19(24)25/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid?
3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 387.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120613883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).