tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate

C32H43N7O5S — CID 59789497

IUPACtert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)cc1
InChIInChI=1S/C32H43N7O5S/c1-6-38(7-2)17-18-43-24-12-10-22(11-13-24)26-19-25(29(45-26)37-30(41)36-27-20-33-14-15-34-27)28(40)35-23-9-8-16-39(21-23)31(42)44-32(3,4)5/h10-15,19-20,23H,6-9,16-18,21H2,1-5H3,(H,35,40)(H2,34,36,37,41)
InChIKeyWQSSTFKAFPKQCZ-UHFFFAOYSA-N
MW637.81 g/mol
LogP5.70
Rot. Bonds11

About tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 59789497) has the molecular formula C32H43N7O5S and a molecular weight of 637.81 g/mol. Its IUPAC name is tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID59789497
Molecular FormulaC32H43N7O5S
Molecular Weight637.81 g/mol
Exact Mass637.30
IUPAC Nametert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)cc1
InChIInChI=1S/C32H43N7O5S/c1-6-38(7-2)17-18-43-24-12-10-22(11-13-24)26-19-25(29(45-26)37-30(41)36-27-20-33-14-15-34-27)28(40)35-23-9-8-16-39(21-23)31(42)44-32(3,4)5/h10-15,19-20,23H,6-9,16-18,21H2,1-5H3,(H,35,40)(H2,34,36,37,41)
InChIKeyWQSSTFKAFPKQCZ-UHFFFAOYSA-N
XLogP5.70
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate (CID 59789497) is tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate is CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCCN(C(=O)OC(C)(C)C)C3)c(NC(=O)Nc3cnccn3)s2)cc1.
What is the InChIKey of tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is WQSSTFKAFPKQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5S/c1-6-38(7-2)17-18-43-24-12-10-22(11-13-24)26-19-25(29(45-26)37-30(41)36-27-20-33-14-15-34-27)28(40)35-23-9-8-16-39(21-23)31(42)44-32(3,4)5/h10-15,19-20,23H,6-9,16-18,21H2,1-5H3,(H,35,40)(H2,34,36,37,41).
What are the key properties of tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 637.81 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59789497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).