[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate

C27H35N7O4S — CID 69153128

IUPAC[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate
SMILESCCN(CC)CCOc1cccc(-c2cc(OC(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C27H35N7O4S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(38-27(36)31-20-8-10-28-11-9-20)25(39-23)33-26(35)32-24-18-29-12-13-30-24/h5-7,12-13,16-18,20,28H,3-4,8-11,14-15H2,1-2H3,(H,31,36)(H2,30,32,33,35)
InChIKeyXMHAGKYKWLFCOG-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.41
Rot. Bonds11

About [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate

[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate (PubChem CID 69153128) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Name[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate
PubChem CID69153128
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate
SMILESCCN(CC)CCOc1cccc(-c2cc(OC(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C27H35N7O4S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(38-27(36)31-20-8-10-28-11-9-20)25(39-23)33-26(35)32-24-18-29-12-13-30-24/h5-7,12-13,16-18,20,28H,3-4,8-11,14-15H2,1-2H3,(H,31,36)(H2,30,32,33,35)
InChIKeyXMHAGKYKWLFCOG-UHFFFAOYSA-N
XLogP4.41
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate?
The IUPAC name of [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate (CID 69153128) is [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate.
What is the SMILES notation for [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate?
The canonical SMILES for [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate is CCN(CC)CCOc1cccc(-c2cc(OC(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1.
What is the InChIKey of [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate?
The InChIKey is XMHAGKYKWLFCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(38-27(36)31-20-8-10-28-11-9-20)25(39-23)33-26(35)32-24-18-29-12-13-30-24/h5-7,12-13,16-18,20,28H,3-4,8-11,14-15H2,1-2H3,(H,31,36)(H2,30,32,33,35).
What are the key properties of [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate?
[5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate has a molecular weight of 553.69 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophen-3-yl] N-piperidin-4-ylcarbamate is sourced from PubChem (CID 69153128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).