N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

C25H30N4OS — CID 20854587

IUPACN-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCSc1cccc(Nc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)c1
InChIInChI=1S/C25H30N4OS/c1-31-20-10-8-9-19(17-20)27-24-18-22(21-11-4-5-12-23(21)28-24)25(30)26-13-16-29-14-6-2-3-7-15-29/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3,(H,26,30)(H,27,28)
InChIKeyKUFMNNNEWXGOPH-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.31
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (PubChem CID 20854587) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
PubChem CID20854587
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCSc1cccc(Nc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)c1
InChIInChI=1S/C25H30N4OS/c1-31-20-10-8-9-19(17-20)27-24-18-22(21-11-4-5-12-23(21)28-24)25(30)26-13-16-29-14-6-2-3-7-15-29/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3,(H,26,30)(H,27,28)
InChIKeyKUFMNNNEWXGOPH-UHFFFAOYSA-N
XLogP5.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
CID 15997804
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
2-(3,4-dimethylphenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749415
N-(2-piperidin-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 42749438
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582
6-fluoro-2-methyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42750288
2-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]quinoline-4-carboxamide
CID 166181784
N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-yloxyquinoline-4-carboxamide
CID 171346684
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
N-(2-morpholin-4-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117090394
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (CID 20854587) is N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is CSc1cccc(Nc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The InChIKey is KUFMNNNEWXGOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-31-20-10-8-9-19(17-20)27-24-18-22(21-11-4-5-12-23(21)28-24)25(30)26-13-16-29-14-6-2-3-7-15-29/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 20854587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).