ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate

C20H24F2N4O5S2 — CID 86629878

IUPACethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H24F2N4O5S2/c1-2-31-17(27)10-24-33(29,30)18-11-23-19(32-18)25-20(28)26(12-13-5-3-4-6-13)14-7-8-15(21)16(22)9-14/h7-9,11,13,24H,2-6,10,12H2,1H3,(H,23,25,28)
InChIKeyMAYFJRNJJMOLNS-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.49
Rot. Bonds9

About ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate

ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate (PubChem CID 86629878) has the molecular formula C20H24F2N4O5S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate
PubChem CID86629878
Molecular FormulaC20H24F2N4O5S2
Molecular Weight502.57 g/mol
Exact Mass502.12
IUPAC Nameethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H24F2N4O5S2/c1-2-31-17(27)10-24-33(29,30)18-11-23-19(32-18)25-20(28)26(12-13-5-3-4-6-13)14-7-8-15(21)16(22)9-14/h7-9,11,13,24H,2-6,10,12H2,1H3,(H,23,25,28)
InChIKeyMAYFJRNJJMOLNS-UHFFFAOYSA-N
XLogP3.49
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate (CID 86629878) is ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate?
The InChIKey is MAYFJRNJJMOLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O5S2/c1-2-31-17(27)10-24-33(29,30)18-11-23-19(32-18)25-20(28)26(12-13-5-3-4-6-13)14-7-8-15(21)16(22)9-14/h7-9,11,13,24H,2-6,10,12H2,1H3,(H,23,25,28).
What are the key properties of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate?
ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate has a molecular weight of 502.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonylamino]acetate is sourced from PubChem (CID 86629878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).