N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide

C27H25ClF2N4O2S — CID 134303629

IUPACN-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccc(Cl)cc2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H25ClF2N4O2S/c28-17-6-8-18(9-7-17)36-19-10-13-34(14-11-19)23(25-24(26(29)30)33-16-37-25)15-32-27(35)21-3-1-5-22-20(21)4-2-12-31-22/h1-9,12,16,19,23,26H,10-11,13-15H2,(H,32,35)
InChIKeyLDSRRNIBPGQGHF-UHFFFAOYSA-N
MW543.04 g/mol
LogP6.30
Rot. Bonds8

About N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide

N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 134303629) has the molecular formula C27H25ClF2N4O2S and a molecular weight of 543.04 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID134303629
Molecular FormulaC27H25ClF2N4O2S
Molecular Weight543.04 g/mol
Exact Mass542.14
IUPAC NameN-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide
SMILESO=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccc(Cl)cc2)CC1)c1cccc2ncccc12
InChIInChI=1S/C27H25ClF2N4O2S/c28-17-6-8-18(9-7-17)36-19-10-13-34(14-11-19)23(25-24(26(29)30)33-16-37-25)15-32-27(35)21-3-1-5-22-20(21)4-2-12-31-22/h1-9,12,16,19,23,26H,10-11,13-15H2,(H,32,35)
InChIKeyLDSRRNIBPGQGHF-UHFFFAOYSA-N
XLogP6.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(3,5-difluorophenoxy)piperidin-1-yl]ethyl]quinoline-5-carboxamide
CID 134303530
N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
CID 134303579
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]-6-fluorobenzamide
CID 164517848
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517820
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517833
2-chloro-N-[2-[4-[(6-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 164517813
N-[2-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-2-chloro-6-fluorobenzamide
CID 164517801
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517866
[4-(4-chlorophenoxy)piperidin-1-yl]-quinolin-5-ylmethanone
CID 67169614
2-chloro-N-[2-[4-[(3-cyanopyrazin-2-yl)oxymethyl]piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 164517861
2-chloro-N-[2-[4-(difluoromethyl)-1,3-thiazol-5-yl]-2-[4-[(6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]ethyl]-6-fluorobenzamide
CID 164517874
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 112821597

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide (CID 134303629) is N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccc(Cl)cc2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is LDSRRNIBPGQGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O2S/c28-17-6-8-18(9-7-17)36-19-10-13-34(14-11-19)23(25-24(26(29)30)33-16-37-25)15-32-27(35)21-3-1-5-22-20(21)4-2-12-31-22/h1-9,12,16,19,23,26H,10-11,13-15H2,(H,32,35).
What are the key properties of N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide?
N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 543.04 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-[4-(difluoromethyl)-1,3-thiazol-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).