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

C28H28F2N4O2S — CID 134303558

IUPACN-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H28F2N4O2S/c1-18-27(37-17-33-18)26(15-32-28(35)22-4-2-6-25-21(22)5-3-11-31-25)34-12-9-20(10-13-34)36-16-19-7-8-23(29)24(30)14-19/h2-8,11,14,17,20,26H,9-10,12-13,15-16H2,1H3,(H,32,35)
InChIKeyLYZHSHGTPRLRQJ-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.43
Rot. Bonds8

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

N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (PubChem CID 134303558) has the molecular formula C28H28F2N4O2S and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
PubChem CID134303558
Molecular FormulaC28H28F2N4O2S
Molecular Weight522.62 g/mol
Exact Mass522.19
IUPAC NameN-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide
SMILESCc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C28H28F2N4O2S/c1-18-27(37-17-33-18)26(15-32-28(35)22-4-2-6-25-21(22)5-3-11-31-25)34-12-9-20(10-13-34)36-16-19-7-8-23(29)24(30)14-19/h2-8,11,14,17,20,26H,9-10,12-13,15-16H2,1H3,(H,32,35)
InChIKeyLYZHSHGTPRLRQJ-UHFFFAOYSA-N
XLogP5.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The IUPAC name of N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide (CID 134303558) is N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The canonical SMILES for N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(OCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
The InChIKey is LYZHSHGTPRLRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2S/c1-18-27(37-17-33-18)26(15-32-28(35)22-4-2-6-25-21(22)5-3-11-31-25)34-12-9-20(10-13-34)36-16-19-7-8-23(29)24(30)14-19/h2-8,11,14,17,20,26H,9-10,12-13,15-16H2,1H3,(H,32,35).
What are the key properties of N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide?
N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 134303558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).