N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C28H28N4O3S — CID 70683744

IUPACN-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCO[C@@H]1CCN(C(=O)c2sc(C)nc2-c2ccccc2)[C@H](CNC(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C28H28N4O3S/c1-18-31-25(20-8-4-3-5-9-20)26(36-18)28(34)32-15-13-22(35-2)16-21(32)17-30-27(33)23-12-6-10-19-11-7-14-29-24(19)23/h3-12,14,21-22H,13,15-17H2,1-2H3,(H,30,33)/t21-,22+/m0/s1
InChIKeyWDUTYWDOASCDDE-FCHUYYIVSA-N
MW500.62 g/mol
LogP4.72
Rot. Bonds6

About N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70683744) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70683744
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC NameN-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCO[C@@H]1CCN(C(=O)c2sc(C)nc2-c2ccccc2)[C@H](CNC(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C28H28N4O3S/c1-18-31-25(20-8-4-3-5-9-20)26(36-18)28(34)32-15-13-22(35-2)16-21(32)17-30-27(33)23-12-6-10-19-11-7-14-29-24(19)23/h3-12,14,21-22H,13,15-17H2,1-2H3,(H,30,33)/t21-,22+/m0/s1
InChIKeyWDUTYWDOASCDDE-FCHUYYIVSA-N
XLogP4.72
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70683744) is N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is CO[C@@H]1CCN(C(=O)c2sc(C)nc2-c2ccccc2)[C@H](CNC(=O)c2cccc3cccnc23)C1.
What is the InChIKey of N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is WDUTYWDOASCDDE-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-18-31-25(20-8-4-3-5-9-20)26(36-18)28(34)32-15-13-22(35-2)16-21(32)17-30-27(33)23-12-6-10-19-11-7-14-29-24(19)23/h3-12,14,21-22H,13,15-17H2,1-2H3,(H,30,33)/t21-,22+/m0/s1.
What are the key properties of N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-methoxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70683744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).