ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate

C20H21N3O3S — CID 90676942

IUPACethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)c2cnc3ccccc3c2)C(C)C)n1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)16-11-27-19(22-16)17(12(2)3)23-18(24)14-9-13-7-5-6-8-15(13)21-10-14/h5-12,17H,4H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyCJBDRKMLLYSOGN-KRWDZBQOSA-N
MW383.47 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 90676942) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate
PubChem CID90676942
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H](NC(=O)c2cnc3ccccc3c2)C(C)C)n1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)16-11-27-19(22-16)17(12(2)3)23-18(24)14-9-13-7-5-6-8-15(13)21-10-14/h5-12,17H,4H2,1-3H3,(H,23,24)/t17-/m0/s1
InChIKeyCJBDRKMLLYSOGN-KRWDZBQOSA-N
XLogP4.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate (CID 90676942) is ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](NC(=O)c2cnc3ccccc3c2)C(C)C)n1.
What is the InChIKey of ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CJBDRKMLLYSOGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-26-20(25)16-11-27-19(22-16)17(12(2)3)23-18(24)14-9-13-7-5-6-8-15(13)21-10-14/h5-12,17H,4H2,1-3H3,(H,23,24)/t17-/m0/s1.
What are the key properties of ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90676942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).