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

C27H35N7O3S — CID 11577422

IUPAC5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C27H35N7O3S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(25(35)31-20-8-10-28-11-9-20)26(38-23)33-27(36)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,31,35)(H2,30,32,33,36)
InChIKeyVILYEDJFPKCWJA-UHFFFAOYSA-N
MW537.69 g/mol
LogP4.05
Rot. Bonds11

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

5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide (PubChem CID 11577422) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
PubChem CID11577422
Molecular FormulaC27H35N7O3S
Molecular Weight537.69 g/mol
Exact Mass537.25
IUPAC Name5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide
SMILESCCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1
InChIInChI=1S/C27H35N7O3S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(25(35)31-20-8-10-28-11-9-20)26(38-23)33-27(36)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,31,35)(H2,30,32,33,36)
InChIKeyVILYEDJFPKCWJA-UHFFFAOYSA-N
XLogP4.05
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide?
The IUPAC name of 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide (CID 11577422) is 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide.
What is the SMILES notation for 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide?
The canonical SMILES for 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide is CCN(CC)CCOc1cccc(-c2cc(C(=O)NC3CCNCC3)c(NC(=O)Nc3cnccn3)s2)c1.
What is the InChIKey of 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide?
The InChIKey is VILYEDJFPKCWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3S/c1-3-34(4-2)14-15-37-21-7-5-6-19(16-21)23-17-22(25(35)31-20-8-10-28-11-9-20)26(38-23)33-27(36)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,31,35)(H2,30,32,33,36).
What are the key properties of 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide?
5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 4.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(diethylamino)ethoxy]phenyl]-N-piperidin-4-yl-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carboxamide is sourced from PubChem (CID 11577422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).