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

C27H32N6O5S — CID 59789486

IUPACtert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(NC(=O)Nc3cnccn3)s2)cc1
InChIInChI=1S/C27H32N6O5S/c1-27(2,3)38-26(36)33-13-9-18(10-14-33)30-23(34)20-15-21(17-5-7-19(37-4)8-6-17)39-24(20)32-25(35)31-22-16-28-11-12-29-22/h5-8,11-12,15-16,18H,9-10,13-14H2,1-4H3,(H,30,34)(H2,29,31,32,35)
InChIKeyIAFUELOUPFGRDM-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.99
Rot. Bonds6

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

tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 59789486) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID59789486
Molecular FormulaC27H32N6O5S
Molecular Weight552.66 g/mol
Exact Mass552.22
IUPAC Nametert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(NC(=O)Nc3cnccn3)s2)cc1
InChIInChI=1S/C27H32N6O5S/c1-27(2,3)38-26(36)33-13-9-18(10-14-33)30-23(34)20-15-21(17-5-7-19(37-4)8-6-17)39-24(20)32-25(35)31-22-16-28-11-12-29-22/h5-8,11-12,15-16,18H,9-10,13-14H2,1-4H3,(H,30,34)(H2,29,31,32,35)
InChIKeyIAFUELOUPFGRDM-UHFFFAOYSA-N
XLogP4.99
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate (CID 59789486) is tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate is COc1ccc(-c2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c(NC(=O)Nc3cnccn3)s2)cc1.
What is the InChIKey of tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IAFUELOUPFGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-27(2,3)38-26(36)33-13-9-18(10-14-33)30-23(34)20-15-21(17-5-7-19(37-4)8-6-17)39-24(20)32-25(35)31-22-16-28-11-12-29-22/h5-8,11-12,15-16,18H,9-10,13-14H2,1-4H3,(H,30,34)(H2,29,31,32,35).
What are the key properties of tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-methoxyphenyl)-2-(pyrazin-2-ylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59789486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).