methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

C28H33N5O4S — CID 91037882

IUPACmethyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESC=CSC(=CC)c1ccc(C(=O)OC)c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)c1
InChIInChI=1S/C28H33N5O4S/c1-4-24(38-5-2)20-6-7-22(26(35)37-3)23(14-20)33-12-8-19(9-13-33)15-31-27(36)28(10-11-28)32-25(34)21-16-29-18-30-17-21/h4-7,14,16-19H,2,8-13,15H2,1,3H3,(H,31,36)(H,32,34)
InChIKeyFQUYLDCWXOCFKL-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.80
Rot. Bonds10

About methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate

methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (PubChem CID 91037882) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
PubChem CID91037882
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Namemethyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
SMILESC=CSC(=CC)c1ccc(C(=O)OC)c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)c1
InChIInChI=1S/C28H33N5O4S/c1-4-24(38-5-2)20-6-7-22(26(35)37-3)23(14-20)33-12-8-19(9-13-33)15-31-27(36)28(10-11-28)32-25(34)21-16-29-18-30-17-21/h4-7,14,16-19H,2,8-13,15H2,1,3H3,(H,31,36)(H,32,34)
InChIKeyFQUYLDCWXOCFKL-UHFFFAOYSA-N
XLogP3.80
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate (CID 91037882) is methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is C=CSC(=CC)c1ccc(C(=O)OC)c(N2CCC(CNC(=O)C3(NC(=O)c4cncnc4)CC3)CC2)c1.
What is the InChIKey of methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
The InChIKey is FQUYLDCWXOCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-4-24(38-5-2)20-6-7-22(26(35)37-3)23(14-20)33-12-8-19(9-13-33)15-31-27(36)28(10-11-28)32-25(34)21-16-29-18-30-17-21/h4-7,14,16-19H,2,8-13,15H2,1,3H3,(H,31,36)(H,32,34).
What are the key properties of methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate?
methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate has a molecular weight of 535.67 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 91037882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).