(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C24H27N3O2S — CID 164934948

IUPAC(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC=O)c4ccccc4)nc3cc2C1
InChIInChI=1S/C24H27N3O2S/c1-24(2,3)17-9-10-18-16(13-17)14-20-22(26-18)30-23(27-20)21(29)25-19(11-12-28)15-7-5-4-6-8-15/h4-8,12,14,17,19H,9-11,13H2,1-3H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyJGBZZPJDFXKVBC-PKOBYXMFSA-N
MW421.57 g/mol
LogP4.90
Rot. Bonds5

About (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 164934948) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID164934948
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC=O)c4ccccc4)nc3cc2C1
InChIInChI=1S/C24H27N3O2S/c1-24(2,3)17-9-10-18-16(13-17)14-20-22(26-18)30-23(27-20)21(29)25-19(11-12-28)15-7-5-4-6-8-15/h4-8,12,14,17,19H,9-11,13H2,1-3H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyJGBZZPJDFXKVBC-PKOBYXMFSA-N
XLogP4.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 11847822
[3-(4-bromophenyl)-3-[(7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carbonyl)amino]propyl] methanesulfonate
CID 155320418
(6S)-N-[1-(4-bromophenyl)-3-oxopropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155321127
6-tert-butyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749884
(7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 164934883
(6S)-6-tert-butyl-N-[(1R)-2-cyano-1-phenylethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725973
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[4-(3-methylimidazol-4-yl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320730
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320453
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320832
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320323
(7S)-7-tert-butyl-N-[3-(4-hydroxypiperidin-1-yl)-1-[3-(piperidin-3-ylcarbamoyl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320577
(7S)-7-tert-butyl-N-[3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxo-1,3-oxazolidin-3-yl)-3-pyridinyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155321083

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 164934948) is (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CC=O)c4ccccc4)nc3cc2C1.
What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is JGBZZPJDFXKVBC-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-24(2,3)17-9-10-18-16(13-17)14-20-22(26-18)30-23(27-20)21(29)25-19(11-12-28)15-7-5-4-6-8-15/h4-8,12,14,17,19H,9-11,13H2,1-3H3,(H,25,29)/t17-,19+/m0/s1.
What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
(7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-tert-butyl-N-[(1R)-3-oxo-1-phenylpropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).