N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide

C21H23F3N4O2S — CID 118303012

IUPACN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cc2c(cc1F)NC(=O)CC2)N1CCC(F)(F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-12-19(31-11-26-12)17(28-6-4-21(23,24)5-7-28)10-25-20(30)14-8-13-2-3-18(29)27-16(13)9-15(14)22/h8-9,11,17H,2-7,10H2,1H3,(H,25,30)(H,27,29)
InChIKeyDDIULYFLIUYKRD-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.68
Rot. Bonds5

About N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide

N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide (PubChem CID 118303012) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
PubChem CID118303012
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cc2c(cc1F)NC(=O)CC2)N1CCC(F)(F)CC1
InChIInChI=1S/C21H23F3N4O2S/c1-12-19(31-11-26-12)17(28-6-4-21(23,24)5-7-28)10-25-20(30)14-8-13-2-3-18(29)27-16(13)9-15(14)22/h8-9,11,17H,2-7,10H2,1H3,(H,25,30)(H,27,29)
InChIKeyDDIULYFLIUYKRD-UHFFFAOYSA-N
XLogP3.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide with MolForge

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Related Compounds

2-fluoro-5-(5-fluoropyrimidin-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(5-oxa-8-azaspiro[3.5]nonan-8-yl)ethyl]benzamide
CID 118303058
2-chloro-N-[2-(3,3-difluoroazetidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-fluoropyrimidin-2-yl)benzamide
CID 118289476
4-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]pentanoic acid
CID 120534807
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
CID 43453281
7-fluoro-N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 136532609
7-fluoro-6-[2-(1-methylimidazol-2-yl)sulfanylacetyl]-3,4-dihydro-1H-quinolin-2-one
CID 51083209
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-methylamino]-2-methylpropanoic acid
CID 120524210
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516375
2-[2-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-oxoethoxy]acetic acid
CID 61327398
1-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-[2-(1,3-thiazol-2-yl)propyl]urea
CID 119034406
7-fluoro-N-[(1S,2R,3R)-3-hydroxy-2-(4-methylpyrazol-1-yl)cyclobutyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 167970882
7-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 97331257

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]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide (CID 118303012) is N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide is Cc1ncsc1C(CNC(=O)c1cc2c(cc1F)NC(=O)CC2)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]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is DDIULYFLIUYKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-12-19(31-11-26-12)17(28-6-4-21(23,24)5-7-28)10-25-20(30)14-8-13-2-3-18(29)27-16(13)9-15(14)22/h8-9,11,17H,2-7,10H2,1H3,(H,25,30)(H,27,29).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 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]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 118303012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).