N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide

C20H20N6O2S — CID 91223847

IUPACN-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide
SMILES[H]/N=C/N=C(\N)c1sc(-c2ccnc(NC(=O)c3ccccc3C)c2)nc1OCC
InChIInChI=1S/C20H20N6O2S/c1-3-28-19-16(17(22)24-11-21)29-20(26-19)13-8-9-23-15(10-13)25-18(27)14-7-5-4-6-12(14)2/h4-11H,3H2,1-2H3,(H3,21,22,24)(H,23,25,27)
InChIKeyMMQQKIFOXSMWLE-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.48
Rot. Bonds7

About N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide

N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide (PubChem CID 91223847) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide
PubChem CID91223847
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide
SMILES[H]/N=C/N=C(\N)c1sc(-c2ccnc(NC(=O)c3ccccc3C)c2)nc1OCC
InChIInChI=1S/C20H20N6O2S/c1-3-28-19-16(17(22)24-11-21)29-20(26-19)13-8-9-23-15(10-13)25-18(27)14-7-5-4-6-12(14)2/h4-11H,3H2,1-2H3,(H3,21,22,24)(H,23,25,27)
InChIKeyMMQQKIFOXSMWLE-UHFFFAOYSA-N
XLogP3.48
TPSA126.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide (CID 91223847) is N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide is [H]/N=C/N=C(\N)c1sc(-c2ccnc(NC(=O)c3ccccc3C)c2)nc1OCC.
What is the InChIKey of N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide?
The InChIKey is MMQQKIFOXSMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-3-28-19-16(17(22)24-11-21)29-20(26-19)13-8-9-23-15(10-13)25-18(27)14-7-5-4-6-12(14)2/h4-11H,3H2,1-2H3,(H3,21,22,24)(H,23,25,27).
What are the key properties of N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide?
N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide has a molecular weight of 408.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-ethoxy-5-(N'-methanimidoylcarbamimidoyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 91223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).