7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide

C24H27ClF3N5O3S — CID 167030703

IUPAC7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide
SMILESCSCCC[C@@H](NCCNC(=O)c1cnc2cc(Cl)ccc2c1)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C24H27ClF3N5O3S/c1-37-8-2-3-19(23-33-32-22(35-23)15-10-18(11-15)36-24(26,27)28)29-6-7-30-21(34)16-9-14-4-5-17(25)12-20(14)31-13-16/h4-5,9,12-13,15,18-19,29H,2-3,6-8,10-11H2,1H3,(H,30,34)/t15?,18?,19-/m1/s1
InChIKeyOLGRRMQYYFQHDT-XUJQIHCRSA-N
MW558.03 g/mol
LogP5.26
Rot. Bonds12

About 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide

7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide (PubChem CID 167030703) has the molecular formula C24H27ClF3N5O3S and a molecular weight of 558.03 g/mol. Its IUPAC name is 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide
PubChem CID167030703
Molecular FormulaC24H27ClF3N5O3S
Molecular Weight558.03 g/mol
Exact Mass557.15
IUPAC Name7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide
SMILESCSCCC[C@@H](NCCNC(=O)c1cnc2cc(Cl)ccc2c1)c1nnc(C2CC(OC(F)(F)F)C2)o1
InChIInChI=1S/C24H27ClF3N5O3S/c1-37-8-2-3-19(23-33-32-22(35-23)15-10-18(11-15)36-24(26,27)28)29-6-7-30-21(34)16-9-14-4-5-17(25)12-20(14)31-13-16/h4-5,9,12-13,15,18-19,29H,2-3,6-8,10-11H2,1H3,(H,30,34)/t15?,18?,19-/m1/s1
InChIKeyOLGRRMQYYFQHDT-XUJQIHCRSA-N
XLogP5.26
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide?
The IUPAC name of 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide (CID 167030703) is 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide is CSCCC[C@@H](NCCNC(=O)c1cnc2cc(Cl)ccc2c1)c1nnc(C2CC(OC(F)(F)F)C2)o1.
What is the InChIKey of 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide?
The InChIKey is OLGRRMQYYFQHDT-XUJQIHCRSA-N. The full InChI is InChI=1S/C24H27ClF3N5O3S/c1-37-8-2-3-19(23-33-32-22(35-23)15-10-18(11-15)36-24(26,27)28)29-6-7-30-21(34)16-9-14-4-5-17(25)12-20(14)31-13-16/h4-5,9,12-13,15,18-19,29H,2-3,6-8,10-11H2,1H3,(H,30,34)/t15?,18?,19-/m1/s1.
What are the key properties of 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide?
7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide has a molecular weight of 558.03 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[[(1R)-4-methylsulfanyl-1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]butyl]amino]ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 167030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).