(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

C35H48N6O3S — CID 155320577

About (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

(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 (PubChem CID 155320577) has the molecular formula C35H48N6O3S and a molecular weight of 632.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155320577
• Molecular Formula: C35H48N6O3S
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.35
• IUPAC Name: (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
• SMILES: CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4cccc(C(=O)NC5CCCNC5)c4)nc3cc2C1
• InChI: InChI=1S/C35H48N6O3S/c1-35(2,3)25-9-10-28-24(19-25)20-30-33(39-28)45-34(40-30)32(44)38-29(13-17-41-15-11-27(42)12-16-41)22-6-4-7-23(18-22)31(43)37-26-8-5-14-36-21-26/h4,6-7,18,20,25-27,29,36,42H,5,8-17,19,21H2,1-3H3,(H,37,43)(H,38,44)/t25-,26?,29?/m0/s1
• InChIKey: APWVDYCXGMFXLA-OIOREYSGSA-N
• XLogP: 4.64
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4cccc(C(=O)NC5CCCNC5)c4)nc3cc2C1.

What is the InChIKey of (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?

The InChIKey is APWVDYCXGMFXLA-OIOREYSGSA-N. The full InChI is InChI=1S/C35H48N6O3S/c1-35(2,3)25-9-10-28-24(19-25)20-30-33(39-28)45-34(40-30)32(44)38-29(13-17-41-15-11-27(42)12-16-41)22-6-4-7-23(18-22)31(43)37-26-8-5-14-36-21-26/h4,6-7,18,20,25-27,29,36,42H,5,8-17,19,21H2,1-3H3,(H,37,43)(H,38,44)/t25-,26?,29?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 632.88 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).