3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C17H27N3O3S — CID 72853049

IUPAC3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1ncsc1CN1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H27N3O3S/c1-13-16(24-12-18-13)11-19-5-4-15(20-6-8-23-9-7-20)14(10-19)2-3-17(21)22/h12,14-15H,2-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyQGCHPNWLWHRSOS-CABCVRRESA-N
MW353.49 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72853049) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72853049
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1ncsc1CN1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H27N3O3S/c1-13-16(24-12-18-13)11-19-5-4-15(20-6-8-23-9-7-20)14(10-19)2-3-17(21)22/h12,14-15H,2-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyQGCHPNWLWHRSOS-CABCVRRESA-N
XLogP1.84
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72896915
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
(6S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125025309
3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72913178
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
2-[(3R,4S)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 72915833
3-[(3R,4S)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72895631
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
methyl 3-[(3R,4S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133118133
methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 133125196

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72853049) is 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is Cc1ncsc1CN1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is QGCHPNWLWHRSOS-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-13-16(24-12-18-13)11-19-5-4-15(20-6-8-23-9-7-20)14(10-19)2-3-17(21)22/h12,14-15H,2-11H2,1H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 353.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72853049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).