5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C26H33N5O4S2 — CID 164934874

IUPAC5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CCN2CCC(O)CC2)C2CCCc3cc4nc(C(N)=O)sc4nc32)cn1
InChIInChI=1S/C26H33N5O4S2/c1-2-37(34,35)22-7-6-17(15-28-22)19(10-13-31-11-8-18(32)9-12-31)20-5-3-4-16-14-21-25(30-23(16)20)36-26(29-21)24(27)33/h6-7,14-15,18-20,32H,2-5,8-13H2,1H3,(H2,27,33)/t19-,20?/m0/s1
InChIKeyQGSMIHNJLPEBJB-XJDOXCRVSA-N
MW543.72 g/mol
LogP3.03
Rot. Bonds8

About 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 164934874) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID164934874
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC Name5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CCN2CCC(O)CC2)C2CCCc3cc4nc(C(N)=O)sc4nc32)cn1
InChIInChI=1S/C26H33N5O4S2/c1-2-37(34,35)22-7-6-17(15-28-22)19(10-13-31-11-8-18(32)9-12-31)20-5-3-4-16-14-21-25(30-23(16)20)36-26(29-21)24(27)33/h6-7,14-15,18-20,32H,2-5,8-13H2,1H3,(H2,27,33)/t19-,20?/m0/s1
InChIKeyQGSMIHNJLPEBJB-XJDOXCRVSA-N
XLogP3.03
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 164934874) is 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CCS(=O)(=O)c1ccc([C@H](CCN2CCC(O)CC2)C2CCCc3cc4nc(C(N)=O)sc4nc32)cn1.
What is the InChIKey of 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is QGSMIHNJLPEBJB-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c1-2-37(34,35)22-7-6-17(15-28-22)19(10-13-31-11-8-18(32)9-12-31)20-5-3-4-16-14-21-25(30-23(16)20)36-26(29-21)24(27)33/h6-7,14-15,18-20,32H,2-5,8-13H2,1H3,(H2,27,33)/t19-,20?/m0/s1.
What are the key properties of 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 543.72 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(6-ethylsulfonyl-3-pyridinyl)-3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).