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

C27H25FN4O2S — CID 71715781

IUPACN-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(F)CCC2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,30,33)
InChIKeyBSPIQLLFYKKPND-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.04
Rot. Bonds5

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

N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 71715781) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID71715781
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC NameN-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CC(F)CCC2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIInChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,30,33)
InChIKeyBSPIQLLFYKKPND-UHFFFAOYSA-N
XLogP5.04
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 71715781) is N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CC(F)CCC2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1.
What is the InChIKey of N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is BSPIQLLFYKKPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-7-3-2-4-8-19)27(34)32-16-20(28)12-13-21(32)15-30-26(33)22-11-5-9-18-10-6-14-29-23(18)22/h2-11,14,20-21H,12-13,15-16H2,1H3,(H,30,33).
What are the key properties of N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 71715781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).