N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide

C28H27FN4O2S — CID 70694256

IUPACN-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H27FN4O2S/c1-17-6-3-9-22(16-31-27(34)23-10-4-7-19-8-5-15-30-24(19)23)33(17)28(35)25-26(36-18(2)32-25)20-11-13-21(29)14-12-20/h4-5,7-8,10-15,17,22H,3,6,9,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
InChIKeyQDFUSTLNIXAUHP-JTSKRJEESA-N
MW502.62 g/mol
LogP5.62
Rot. Bonds5

About N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70694256) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
PubChem CID70694256
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C28H27FN4O2S/c1-17-6-3-9-22(16-31-27(34)23-10-4-7-19-8-5-15-30-24(19)23)33(17)28(35)25-26(36-18(2)32-25)20-11-13-21(29)14-12-20/h4-5,7-8,10-15,17,22H,3,6,9,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
InChIKeyQDFUSTLNIXAUHP-JTSKRJEESA-N
XLogP5.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70694256) is N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide?
The InChIKey is QDFUSTLNIXAUHP-JTSKRJEESA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-17-6-3-9-22(16-31-27(34)23-10-4-7-19-8-5-15-30-24(19)23)33(17)28(35)25-26(36-18(2)32-25)20-11-13-21(29)14-12-20/h4-5,7-8,10-15,17,22H,3,6,9,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1.
What are the key properties of N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide?
N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70694256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).