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

C23H28N4OS — CID 11847822

IUPACN-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4ccccc4)nc3cc2C1
InChIInChI=1S/C23H28N4OS/c1-23(2,3)16-9-10-17-15(11-16)12-18-21(26-17)29-22(27-18)20(28)25-19(13-24)14-7-5-4-6-8-14/h4-8,12,16,19H,9-11,13,24H2,1-3H3,(H,25,28)/t16?,19-/m1/s1
InChIKeyXRKCHIMVPMRQRN-LRTDYKAYSA-N
MW408.57 g/mol
LogP4.27
Rot. Bonds4

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

N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 11847822) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID11847822
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4ccccc4)nc3cc2C1
InChIInChI=1S/C23H28N4OS/c1-23(2,3)16-9-10-17-15(11-16)12-18-21(26-17)29-22(27-18)20(28)25-19(13-24)14-7-5-4-6-8-14/h4-8,12,16,19H,9-11,13,24H2,1-3H3,(H,25,28)/t16?,19-/m1/s1
InChIKeyXRKCHIMVPMRQRN-LRTDYKAYSA-N
XLogP4.27
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
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
[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
N-[(1S)-2-amino-1-(4-aminophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847787
N-[(1S)-2-amino-1-(4-carbamoylphenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847821
(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-[(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-[(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
1-[3-[[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-3-phenylpropyl]piperidine-4-carboxylic acid
CID 155321028

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of 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) is N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4ccccc4)nc3cc2C1.
What is the InChIKey of N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is XRKCHIMVPMRQRN-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-23(2,3)16-9-10-17-15(11-16)12-18-21(26-17)29-22(27-18)20(28)25-19(13-24)14-7-5-4-6-8-14/h4-8,12,16,19H,9-11,13,24H2,1-3H3,(H,25,28)/t16?,19-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-phenylethyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 11847822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).