methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C18H21N3O3S — CID 10133097

IUPACmethyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](Nc2nc(C)c(C(C)=O)s2)C[C@H]1C
InChIInChI=1S/C18H21N3O3S/c1-10-9-14(20-17-19-11(2)16(25-17)12(3)22)13-7-5-6-8-15(13)21(10)18(23)24-4/h5-8,10,14H,9H2,1-4H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyMOANSYAKKAXVSV-YGRLFVJLSA-N
MW359.45 g/mol
LogP4.17
Rot. Bonds3

About methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10133097) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10133097
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namemethyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](Nc2nc(C)c(C(C)=O)s2)C[C@H]1C
InChIInChI=1S/C18H21N3O3S/c1-10-9-14(20-17-19-11(2)16(25-17)12(3)22)13-7-5-6-8-15(13)21(10)18(23)24-4/h5-8,10,14H,9H2,1-4H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyMOANSYAKKAXVSV-YGRLFVJLSA-N
XLogP4.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10133097) is methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccccc2[C@@H](Nc2nc(C)c(C(C)=O)s2)C[C@H]1C.
What is the InChIKey of methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is MOANSYAKKAXVSV-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10-9-14(20-17-19-11(2)16(25-17)12(3)22)13-7-5-6-8-15(13)21(10)18(23)24-4/h5-8,10,14H,9H2,1-4H3,(H,19,20)/t10-,14+/m1/s1.
What are the key properties of methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10133097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).