ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate

C20H27N5O5S — CID 140777161

IUPACethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCCOCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H27N5O5S/c1-2-29-20(22)16-3-5-18(6-4-16)30-14-13-28-12-11-24-9-10-25(31(24,26)27)17-7-8-23-19(21)15-17/h3-8,15,22H,2,9-14H2,1H3,(H2,21,23)/b22-20-
InChIKeyORFHNIOGVKNUFZ-XDOYNYLZSA-N
MW449.53 g/mol
LogP1.49
Rot. Bonds10

About ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate

ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate (PubChem CID 140777161) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate
PubChem CID140777161
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Nameethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCCOCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H27N5O5S/c1-2-29-20(22)16-3-5-18(6-4-16)30-14-13-28-12-11-24-9-10-25(31(24,26)27)17-7-8-23-19(21)15-17/h3-8,15,22H,2,9-14H2,1H3,(H2,21,23)/b22-20-
InChIKeyORFHNIOGVKNUFZ-XDOYNYLZSA-N
XLogP1.49
TPSA131.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492119
4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491931
4-[5-[5-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491892
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492171
ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
CID 59869046
4-[5-[5-[[5-(2-ethyltetrazol-5-yl)-2-pyridinyl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492152
2-[2-[2-[4-(4-chlorophenyl)phenoxy]ethoxy]ethyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide;4-[5-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine;2-[5-[4-(4-chlorophenyl)phenoxy]pentyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide;(E)-5-[5-(1,1-dioxo-5-pyridin-4-yl-1,2,5-thiadiazolidin-2-yl)pentoxy]-N-ethoxy-2,3-dihydroinden-1-imine;(E)-1-[4-[5-(1,1-dioxo-5-pyridin-4-yl-1,2,5-thiadiazolidin-2-yl)pentoxy]phenyl]-N-ethoxymethanimine;4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine;2-[5-(4-fluorophenoxy)pentyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide;2-pyridin-4-yl-5-[5-[4-(trifluoromethyl)phenoxy]pentyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 172917869
2-(3-methyl-5-phenoxypentyl)-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 126653178
ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride
CID 174486227
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
CID 53406809
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate (CID 140777161) is ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(OCCOCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1.
What is the InChIKey of ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate?
The InChIKey is ORFHNIOGVKNUFZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-2-29-20(22)16-3-5-18(6-4-16)30-14-13-28-12-11-24-9-10-25(31(24,26)27)17-7-8-23-19(21)15-17/h3-8,15,22H,2,9-14H2,1H3,(H2,21,23)/b22-20-.
What are the key properties of ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate?
ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate has a molecular weight of 449.53 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[5-(2-amino-4-pyridinyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethoxy]ethoxy]benzenecarboximidate is sourced from PubChem (CID 140777161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).