2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate

C27H33N5O4S — CID 10369509

IUPAC2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C27H33N5O4S/c1-2-35-25-11-4-3-10-24(25)30-27(34)36-17-16-31-12-14-32(15-13-31)22-8-5-7-21(19-22)29-26(33)28-20-23-9-6-18-37-23/h3-11,18-19H,2,12-17,20H2,1H3,(H,30,34)(H2,28,29,33)
InChIKeyXNJABJJCPDWIMK-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.84
Rot. Bonds10

About 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate

2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate (PubChem CID 10369509) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate.

Molecular Properties

Compound Name2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
PubChem CID10369509
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
SMILESCCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C27H33N5O4S/c1-2-35-25-11-4-3-10-24(25)30-27(34)36-17-16-31-12-14-32(15-13-31)22-8-5-7-21(19-22)29-26(33)28-20-23-9-6-18-37-23/h3-11,18-19H,2,12-17,20H2,1H3,(H,30,34)(H2,28,29,33)
InChIKeyXNJABJJCPDWIMK-UHFFFAOYSA-N
XLogP4.84
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The IUPAC name of 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate (CID 10369509) is 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate.
What is the SMILES notation for 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The canonical SMILES for 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate is CCOc1ccccc1NC(=O)OCCN1CCN(c2cccc(NC(=O)NCc3cccs3)c2)CC1.
What is the InChIKey of 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
The InChIKey is XNJABJJCPDWIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-2-35-25-11-4-3-10-24(25)30-27(34)36-17-16-31-12-14-32(15-13-31)22-8-5-7-21(19-22)29-26(33)28-20-23-9-6-18-37-23/h3-11,18-19H,2,12-17,20H2,1H3,(H,30,34)(H2,28,29,33).
What are the key properties of 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate?
2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate has a molecular weight of 523.66 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate is sourced from PubChem (CID 10369509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).