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

C27H25FN4O2S — CID 70683739

IUPACN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-10-12-20(28)13-11-19)27(34)32-15-3-2-8-21(32)16-30-26(33)22-9-4-6-18-7-5-14-29-23(18)22/h4-7,9-14,21H,2-3,8,15-16H2,1H3,(H,30,33)
InChIKeyGDIVCKLSNKXINP-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.23
Rot. Bonds5

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

N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70683739) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70683739
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC NameN-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-10-12-20(28)13-11-19)27(34)32-15-3-2-8-21(32)16-30-26(33)22-9-4-6-18-7-5-14-29-23(18)22/h4-7,9-14,21H,2-3,8,15-16H2,1H3,(H,30,33)
InChIKeyGDIVCKLSNKXINP-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70683739) is N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is GDIVCKLSNKXINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-10-12-20(28)13-11-19)27(34)32-15-3-2-8-21(32)16-30-26(33)22-9-4-6-18-7-5-14-29-23(18)22/h4-7,9-14,21H,2-3,8,15-16H2,1H3,(H,30,33).
What are the key properties of N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70683739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).