N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide

C21H22F2N4OS — CID 118289535

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C21H22F2N4OS/c1-14-19(29-13-26-14)18(27-10-7-21(22,23)8-11-27)12-25-20(28)16-4-2-6-17-15(16)5-3-9-24-17/h2-6,9,13,18H,7-8,10-12H2,1H3,(H,25,28)
InChIKeyRQCBNLVWTQVGBX-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.20
Rot. Bonds5

About N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (PubChem CID 118289535) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
PubChem CID118289535
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C21H22F2N4OS/c1-14-19(29-13-26-14)18(27-10-7-21(22,23)8-11-27)12-25-20(28)16-4-2-6-17-15(16)5-3-9-24-17/h2-6,9,13,18H,7-8,10-12H2,1H3,(H,25,28)
InChIKeyRQCBNLVWTQVGBX-UHFFFAOYSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (CID 118289535) is N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(F)(F)CC1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is RQCBNLVWTQVGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-14-19(29-13-26-14)18(27-10-7-21(22,23)8-11-27)12-25-20(28)16-4-2-6-17-15(16)5-3-9-24-17/h2-6,9,13,18H,7-8,10-12H2,1H3,(H,25,28).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 118289535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).