4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide

C27H29N5O2S — CID 11785069

IUPAC4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1
InChIInChI=1S/C27H29N5O2S/c33-26(28-19-22-7-6-18-35-22)20-10-12-21(13-11-20)29-25-27(34)32(17-16-31-14-4-1-5-15-31)24-9-3-2-8-23(24)30-25/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,28,33)(H,29,30)
InChIKeyTVUDGMKSVPODMY-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.62
Rot. Bonds8

About 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide

4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 11785069) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID11785069
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Name4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1
InChIInChI=1S/C27H29N5O2S/c33-26(28-19-22-7-6-18-35-22)20-10-12-21(13-11-20)29-25-27(34)32(17-16-31-14-4-1-5-15-31)24-9-3-2-8-23(24)30-25/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,28,33)(H,29,30)
InChIKeyTVUDGMKSVPODMY-UHFFFAOYSA-N
XLogP4.62
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide (CID 11785069) is 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1.
What is the InChIKey of 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is TVUDGMKSVPODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c33-26(28-19-22-7-6-18-35-22)20-10-12-21(13-11-20)29-25-27(34)32(17-16-31-14-4-1-5-15-31)24-9-3-2-8-23(24)30-25/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,28,33)(H,29,30).
What are the key properties of 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide?
4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 487.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-4-(2-piperidin-1-ylethyl)quinoxalin-2-yl]amino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 11785069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).