2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide

C36H33N5O2S2 — CID 4083806

IUPAC2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCN3CCN(C(=O)c4cc(-c5ccc(C)s5)nc5ccccc45)CC3)c3ccccc3n2)s1
InChIInChI=1S/C36H33N5O2S2/c1-23-11-13-33(44-23)31-21-27(25-7-3-5-9-29(25)38-31)35(42)37-15-16-40-17-19-41(20-18-40)36(43)28-22-32(34-14-12-24(2)45-34)39-30-10-6-4-8-26(28)30/h3-14,21-22H,15-20H2,1-2H3,(H,37,42)
InChIKeyVWHMULMUQCNBJX-UHFFFAOYSA-N
MW631.83 g/mol
LogP7.04
Rot. Bonds7

About 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide

2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide (PubChem CID 4083806) has the molecular formula C36H33N5O2S2 and a molecular weight of 631.83 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
PubChem CID4083806
Molecular FormulaC36H33N5O2S2
Molecular Weight631.83 g/mol
Exact Mass631.21
IUPAC Name2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCN3CCN(C(=O)c4cc(-c5ccc(C)s5)nc5ccccc45)CC3)c3ccccc3n2)s1
InChIInChI=1S/C36H33N5O2S2/c1-23-11-13-33(44-23)31-21-27(25-7-3-5-9-29(25)38-31)35(42)37-15-16-40-17-19-41(20-18-40)36(43)28-22-32(34-14-12-24(2)45-34)39-30-10-6-4-8-26(28)30/h3-14,21-22H,15-20H2,1-2H3,(H,37,42)
InChIKeyVWHMULMUQCNBJX-UHFFFAOYSA-N
XLogP7.04
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.83
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-N-[2-[4-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
CID 4618121
(4-benzhydrylpiperazin-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1010741
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4110000
2-(3,4-dimethylphenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749415
(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 4748948
6-methyl-2-(5-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 3485434
2-(5-bromothiophen-2-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 22422673
2-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]quinoline-4-carboxamide
CID 166181784
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
N-(2-morpholin-4-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512877

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide?
The IUPAC name of 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) is 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCCN3CCN(C(=O)c4cc(-c5ccc(C)s5)nc5ccccc45)CC3)c3ccccc3n2)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide?
The InChIKey is VWHMULMUQCNBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O2S2/c1-23-11-13-33(44-23)31-21-27(25-7-3-5-9-29(25)38-31)35(42)37-15-16-40-17-19-41(20-18-40)36(43)28-22-32(34-14-12-24(2)45-34)39-30-10-6-4-8-26(28)30/h3-14,21-22H,15-20H2,1-2H3,(H,37,42).
What are the key properties of 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide?
2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide has a molecular weight of 631.83 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 4083806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).