(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

C31H40N6O4S — CID 155321083

IUPAC(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
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4ccc(N5CCOC5=O)nc4)nc3cc2C1
InChIInChI=1S/C31H40N6O4S/c1-31(2,3)21-5-6-23-20(16-21)17-25-28(34-23)42-29(35-25)27(39)33-24(10-13-36-11-8-22(38)9-12-36)19-4-7-26(32-18-19)37-14-15-41-30(37)40/h4,7,17-18,21-22,24,38H,5-6,8-16H2,1-3H3,(H,33,39)/t21-,24?/m0/s1
InChIKeyWYGSPXFAHDJJSL-XEGCMXMBSA-N
MW592.77 g/mol
LogP4.51
Rot. Bonds7

About (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

(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 (PubChem CID 155321083) has the molecular formula C31H40N6O4S and a molecular weight of 592.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155321083
Molecular FormulaC31H40N6O4S
Molecular Weight592.77 g/mol
Exact Mass592.28
IUPAC Name(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
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4ccc(N5CCOC5=O)nc4)nc3cc2C1
InChIInChI=1S/C31H40N6O4S/c1-31(2,3)21-5-6-23-20(16-21)17-25-28(34-23)42-29(35-25)27(39)33-24(10-13-36-11-8-22(38)9-12-36)19-4-7-26(32-18-19)37-14-15-41-30(37)40/h4,7,17-18,21-22,24,38H,5-6,8-16H2,1-3H3,(H,33,39)/t21-,24?/m0/s1
InChIKeyWYGSPXFAHDJJSL-XEGCMXMBSA-N
XLogP4.51
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.77
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4ccc(N5CCOC5=O)nc4)nc3cc2C1.
What is the InChIKey of (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?
The InChIKey is WYGSPXFAHDJJSL-XEGCMXMBSA-N. The full InChI is InChI=1S/C31H40N6O4S/c1-31(2,3)21-5-6-23-20(16-21)17-25-28(34-23)42-29(35-25)27(39)33-24(10-13-36-11-8-22(38)9-12-36)19-4-7-26(32-18-19)37-14-15-41-30(37)40/h4,7,17-18,21-22,24,38H,5-6,8-16H2,1-3H3,(H,33,39)/t21-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.77 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155321083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).