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

C28H28N4O2S — CID 70685887

IUPACN-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C28H28N4O2S/c1-18-9-8-16-32(28(34)26-25(31-19(2)35-26)21-10-4-3-5-11-21)23(18)17-30-27(33)22-14-6-12-20-13-7-15-29-24(20)22/h3-7,10-15,18,23H,8-9,16-17H2,1-2H3,(H,30,33)/t18-,23-/m1/s1
InChIKeyBURFUOOYZMGYEH-WZONZLPQSA-N
MW484.63 g/mol
LogP5.34
Rot. Bonds5

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

N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70685887) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70685887
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIInChI=1S/C28H28N4O2S/c1-18-9-8-16-32(28(34)26-25(31-19(2)35-26)21-10-4-3-5-11-21)23(18)17-30-27(33)22-14-6-12-20-13-7-15-29-24(20)22/h3-7,10-15,18,23H,8-9,16-17H2,1-2H3,(H,30,33)/t18-,23-/m1/s1
InChIKeyBURFUOOYZMGYEH-WZONZLPQSA-N
XLogP5.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70685887) is N-[[(2S,3R)-3-methyl-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,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1.
What is the InChIKey of N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is BURFUOOYZMGYEH-WZONZLPQSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-18-9-8-16-32(28(34)26-25(31-19(2)35-26)21-10-4-3-5-11-21)23(18)17-30-27(33)22-14-6-12-20-13-7-15-29-24(20)22/h3-7,10-15,18,23H,8-9,16-17H2,1-2H3,(H,30,33)/t18-,23-/m1/s1.
What are the key properties of N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).