2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine

C35H41ClN8O2S — CID 142028736

IUPAC2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine
SMILESNC(N)=NCCCC(NC(Cn1c(CCc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)=C1CCC1)C(=O)c1nccs1
InChIInChI=1S/C35H41ClN8O2S/c36-31-29(17-16-24-9-3-1-4-10-24)44(34(46)32(43-31)39-20-18-25-11-5-2-6-12-25)23-28(26-13-7-14-26)42-27(15-8-19-41-35(37)38)30(45)33-40-21-22-47-33/h1-6,9-12,21-22,27,42H,7-8,13-20,23H2,(H,39,43)(H4,37,38,41)
InChIKeyGLNOAEWEEZCIHZ-UHFFFAOYSA-N
MW673.29 g/mol
LogP5.13
Rot. Bonds17

About 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine

2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine (PubChem CID 142028736) has the molecular formula C35H41ClN8O2S and a molecular weight of 673.29 g/mol. Its IUPAC name is 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine.

Molecular Properties

Compound Name2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine
PubChem CID142028736
Molecular FormulaC35H41ClN8O2S
Molecular Weight673.29 g/mol
Exact Mass672.28
IUPAC Name2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine
SMILESNC(N)=NCCCC(NC(Cn1c(CCc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)=C1CCC1)C(=O)c1nccs1
InChIInChI=1S/C35H41ClN8O2S/c36-31-29(17-16-24-9-3-1-4-10-24)44(34(46)32(43-31)39-20-18-25-11-5-2-6-12-25)23-28(26-13-7-14-26)42-27(15-8-19-41-35(37)38)30(45)33-40-21-22-47-33/h1-6,9-12,21-22,27,42H,7-8,13-20,23H2,(H,39,43)(H4,37,38,41)
InChIKeyGLNOAEWEEZCIHZ-UHFFFAOYSA-N
XLogP5.13
TPSA153.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.29
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine?
The IUPAC name of 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine (CID 142028736) is 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine.
What is the SMILES notation for 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine?
The canonical SMILES for 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine is NC(N)=NCCCC(NC(Cn1c(CCc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)=C1CCC1)C(=O)c1nccs1.
What is the InChIKey of 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine?
The InChIKey is GLNOAEWEEZCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN8O2S/c36-31-29(17-16-24-9-3-1-4-10-24)44(34(46)32(43-31)39-20-18-25-11-5-2-6-12-25)23-28(26-13-7-14-26)42-27(15-8-19-41-35(37)38)30(45)33-40-21-22-47-33/h1-6,9-12,21-22,27,42H,7-8,13-20,23H2,(H,39,43)(H4,37,38,41).
What are the key properties of 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine?
2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine has a molecular weight of 673.29 g/mol, XLogP of 5.13, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[5-chloro-2-oxo-6-(2-phenylethyl)-3-(2-phenylethylamino)pyrazin-1-yl]-1-cyclobutylideneethyl]amino]-5-oxo-5-(1,3-thiazol-2-yl)pentyl]guanidine is sourced from PubChem (CID 142028736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).