[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C21H19ClF3N3OS — CID 55850525

IUPAC[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H19ClF3N3OS/c22-19-7-6-18(30-19)17-12-15(14-4-1-2-5-16(14)26-17)20(29)28-9-3-8-27(10-11-28)13-21(23,24)25/h1-2,4-7,12H,3,8-11,13H2
InChIKeyWMWBRNMQQARVIW-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.33
Rot. Bonds3

About [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55850525) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55850525
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H19ClF3N3OS/c22-19-7-6-18(30-19)17-12-15(14-4-1-2-5-16(14)26-17)20(29)28-9-3-8-27(10-11-28)13-21(23,24)25/h1-2,4-7,12H,3,8-11,13H2
InChIKeyWMWBRNMQQARVIW-UHFFFAOYSA-N
XLogP5.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1022888
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 5055411
pyrrolidin-1-yl-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]methanone
CID 31015660
2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
CID 4083806
2-(5-chlorothiophen-2-yl)-N,N-dicyclohexylquinoline-4-carboxamide
CID 4610681
1-[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952143
[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
CID 3532742
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 38417891
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 5211733
2-(5-chlorothiophen-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]quinoline-4-carboxamide
CID 60513810
2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3689968

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55850525) is [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WMWBRNMQQARVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c22-19-7-6-18(30-19)17-12-15(14-4-1-2-5-16(14)26-17)20(29)28-9-3-8-27(10-11-28)13-21(23,24)25/h1-2,4-7,12H,3,8-11,13H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 453.92 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)quinolin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55850525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).