N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide

C29H31N3O2S — CID 146025289

IUPACN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)N2CCCCCC2)cc1
InChIInChI=1S/C29H31N3O2S/c1-34-22-14-12-21(13-15-22)27(32-16-6-2-3-7-17-32)20-30-29(33)24-19-26(28-11-8-18-35-28)31-25-10-5-4-9-23(24)25/h4-5,8-15,18-19,27H,2-3,6-7,16-17,20H2,1H3,(H,30,33)
InChIKeyHDGUPHIYUVPTBF-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.32
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 146025289) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
PubChem CID146025289
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)N2CCCCCC2)cc1
InChIInChI=1S/C29H31N3O2S/c1-34-22-14-12-21(13-15-22)27(32-16-6-2-3-7-17-32)20-30-29(33)24-19-26(28-11-8-18-35-28)31-25-10-5-4-9-23(24)25/h4-5,8-15,18-19,27H,2-3,6-7,16-17,20H2,1H3,(H,30,33)
InChIKeyHDGUPHIYUVPTBF-UHFFFAOYSA-N
XLogP6.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 146025285
2-(3-methoxyphenyl)-N-[(2R)-2-(4-propan-2-ylphenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 35671864
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2395138
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 24619664
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 17014765
N-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 15988959
N'-[2-(4-methoxyphenyl)acetyl]-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 31835498
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072
3-bromo-2,5-dimethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 24625048

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 146025289) is N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide is COc1ccc(C(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide?
The InChIKey is HDGUPHIYUVPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-34-22-14-12-21(13-15-22)27(32-16-6-2-3-7-17-32)20-30-29(33)24-19-26(28-11-8-18-35-28)31-25-10-5-4-9-23(24)25/h4-5,8-15,18-19,27H,2-3,6-7,16-17,20H2,1H3,(H,30,33).
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide?
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 146025289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).