2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate

C20H27N5O3S — CID 67267295

IUPAC2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(CCOC(=O)NN)s3)nc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-15(26)24-9-11-25(12-10-24)17-4-2-16(22-14-17)3-5-18-6-7-19(29-18)8-13-28-20(27)23-21/h2,4,6-7,14H,3,5,8-13,21H2,1H3,(H,23,27)
InChIKeyMJABPEKUWKADQZ-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.74
Rot. Bonds7

About 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate

2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate (PubChem CID 67267295) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate.

Molecular Properties

Compound Name2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
PubChem CID67267295
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
SMILESCC(=O)N1CCN(c2ccc(CCc3ccc(CCOC(=O)NN)s3)nc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-15(26)24-9-11-25(12-10-24)17-4-2-16(22-14-17)3-5-18-6-7-19(29-18)8-13-28-20(27)23-21/h2,4,6-7,14H,3,5,8-13,21H2,1H3,(H,23,27)
InChIKeyMJABPEKUWKADQZ-UHFFFAOYSA-N
XLogP1.74
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate?
The IUPAC name of 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate (CID 67267295) is 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate.
What is the SMILES notation for 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate?
The canonical SMILES for 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate is CC(=O)N1CCN(c2ccc(CCc3ccc(CCOC(=O)NN)s3)nc2)CC1.
What is the InChIKey of 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate?
The InChIKey is MJABPEKUWKADQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15(26)24-9-11-25(12-10-24)17-4-2-16(22-14-17)3-5-18-6-7-19(29-18)8-13-28-20(27)23-21/h2,4,6-7,14H,3,5,8-13,21H2,1H3,(H,23,27).
What are the key properties of 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate?
2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate has a molecular weight of 417.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate is sourced from PubChem (CID 67267295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).