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

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

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Related Compounds

CID 52942478
CID 52942478
CID 156018822
CID 156018822
CID 46084332
CID 46084332
CID 46084580
CID 46084580
CID 83285225
CID 83285225
CID 68963339
CID 68963339
CID 118112629
CID 118112629
CID 16311640
CID 16311640
CID 42691373
CID 42691373
CID 42691397
CID 42691397
CID 46084272
CID 46084272
CID 46084483
CID 46084483

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).