4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

C22H31N5O4S — CID 118491931

IUPAC4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C22H31N5O4S/c1-3-31-25-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-26-13-14-27(32(26,28)29)20-8-11-24-22(23)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,23,24)/b25-17+
InChIKeyJCTUOPRZRPILTL-KOEQRZSOSA-N
MW461.59 g/mol
LogP2.90
Rot. Bonds11

About 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine

4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (PubChem CID 118491931) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
PubChem CID118491931
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
SMILESCCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIInChI=1S/C22H31N5O4S/c1-3-31-25-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-26-13-14-27(32(26,28)29)20-8-11-24-22(23)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,23,24)/b25-17+
InChIKeyJCTUOPRZRPILTL-KOEQRZSOSA-N
XLogP2.90
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine (CID 118491931) is 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is CCO/N=C/c1ccc(OCCC(C)CCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1.
What is the InChIKey of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
The InChIKey is JCTUOPRZRPILTL-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-3-31-25-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-26-13-14-27(32(26,28)29)20-8-11-24-22(23)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,23,24)/b25-17+.
What are the key properties of 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine?
4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine has a molecular weight of 461.59 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 118491931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).