3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C17H20N2O4S2 — CID 119209798

IUPAC3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nc(-c2cccs2)sc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C17H20N2O4S2/c1-11-15(25-16(18-11)13-5-3-9-24-13)17(22)19(7-6-14(20)21)10-12-4-2-8-23-12/h3,5,9,12H,2,4,6-8,10H2,1H3,(H,20,21)
InChIKeyMGZSFIVDNMECJM-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.28
Rot. Bonds7

About 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209798) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209798
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nc(-c2cccs2)sc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C17H20N2O4S2/c1-11-15(25-16(18-11)13-5-3-9-24-13)17(22)19(7-6-14(20)21)10-12-4-2-8-23-12/h3,5,9,12H,2,4,6-8,10H2,1H3,(H,20,21)
InChIKeyMGZSFIVDNMECJM-UHFFFAOYSA-N
XLogP3.28
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid with MolForge

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Related Compounds

3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 42892188
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 46541941
2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-1,3-thiazole-5-carboxamide
CID 74231482
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
2-[(4-chlorophenoxy)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 55447780
3-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124693343
3-[oxolan-2-ylmethyl(thieno[2,3-c]pyridine-4-carbonyl)amino]propanoic acid
CID 132971426
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209745
3-[(2,7-dimethylquinoline-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124699136

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209798) is 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cc1nc(-c2cccs2)sc1C(=O)N(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is MGZSFIVDNMECJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-11-15(25-16(18-11)13-5-3-9-24-13)17(22)19(7-6-14(20)21)10-12-4-2-8-23-12/h3,5,9,12H,2,4,6-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).