2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

C27H29N5O5S — CID 68747040

IUPAC2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N5O5S/c33-25(29-14-10-20-6-8-22(9-7-20)32(36)37)18-24-27(35)30(15-11-21-4-1-2-13-28-21)19-26(34)31(24)16-12-23-5-3-17-38-23/h1-9,13,17,24H,10-12,14-16,18-19H2,(H,29,33)
InChIKeyYRIBXKDNYYETBS-UHFFFAOYSA-N
MW535.63 g/mol
LogP2.62
Rot. Bonds12

About 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 68747040) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID68747040
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC Name2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(CC1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N5O5S/c33-25(29-14-10-20-6-8-22(9-7-20)32(36)37)18-24-27(35)30(15-11-21-4-1-2-13-28-21)19-26(34)31(24)16-12-23-5-3-17-38-23/h1-9,13,17,24H,10-12,14-16,18-19H2,(H,29,33)
InChIKeyYRIBXKDNYYETBS-UHFFFAOYSA-N
XLogP2.62
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 68753212
2-[4-benzyl-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 68750806
2-[3,6-dioxo-1,4-bis(2-thiophen-2-ylethyl)piperazin-2-yl]acetic acid
CID 68746029
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(2-pyridin-4-ylethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 163450192
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-(pyridin-4-ylmethyl)piperazin-2-yl]-N-(2-phenylethyl)acetamide
CID 68751217
N-(3-pyridin-2-ylpropyl)-2-thiophen-2-ylacetamide
CID 110660977
ethyl 2-[[2-[4-[2-(4-chlorophenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]-[2-(4-hydroxyphenyl)ethyl]amino]acetate
CID 68750291
2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 3612518
2-(2-formyl-4-nitrophenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 8951874
2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid
CID 68747139
2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 87561835
ethyl 2-[2-(4-chlorophenyl)ethyl-[2-[4-[2-(4-methoxyphenyl)ethyl]-3,6-dioxo-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetyl]amino]acetate
CID 68749270

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 68747040) is 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is O=C(CC1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is YRIBXKDNYYETBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c33-25(29-14-10-20-6-8-22(9-7-20)32(36)37)18-24-27(35)30(15-11-21-4-1-2-13-28-21)19-26(34)31(24)16-12-23-5-3-17-38-23/h1-9,13,17,24H,10-12,14-16,18-19H2,(H,29,33).
What are the key properties of 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 535.63 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 68747040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).