N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide

C24H30ClN3OS — CID 15987890

IUPACN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
SMILESCC(C)CN(CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)CC(C)C
InChIInChI=1S/C24H30ClN3OS/c1-16(2)14-28(15-17(3)4)12-11-26-24(29)19-13-21(22-9-10-23(25)30-22)27-20-8-6-5-7-18(19)20/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,26,29)
InChIKeyFXPIKEYBJJRBNL-UHFFFAOYSA-N
MW444.04 g/mol
LogP5.96
Rot. Bonds9

About N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide

N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (PubChem CID 15987890) has the molecular formula C24H30ClN3OS and a molecular weight of 444.04 g/mol. Its IUPAC name is N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
PubChem CID15987890
Molecular FormulaC24H30ClN3OS
Molecular Weight444.04 g/mol
Exact Mass443.18
IUPAC NameN-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
SMILESCC(C)CN(CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)CC(C)C
InChIInChI=1S/C24H30ClN3OS/c1-16(2)14-28(15-17(3)4)12-11-26-24(29)19-13-21(22-9-10-23(25)30-22)27-20-8-6-5-7-18(19)20/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,26,29)
InChIKeyFXPIKEYBJJRBNL-UHFFFAOYSA-N
XLogP5.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.04
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide (CID 15987890) is N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is CC(C)CN(CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)CC(C)C.
What is the InChIKey of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
The InChIKey is FXPIKEYBJJRBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3OS/c1-16(2)14-28(15-17(3)4)12-11-26-24(29)19-13-21(22-9-10-23(25)30-22)27-20-8-6-5-7-18(19)20/h5-10,13,16-17H,11-12,14-15H2,1-4H3,(H,26,29).
What are the key properties of N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide?
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 444.04 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-methylpropyl)amino]ethyl]-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 15987890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).