N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride

C17H19Cl2N7O2S — CID 90664813

IUPACN'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
SMILESCO/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)cn3)s2)nc1.Cl.Cl
InChIInChI=1S/C17H17N7O2S.2ClH/c1-25-23-15(18)10-3-5-12(20-7-10)14-9-22-17(27-14)13-6-4-11(8-21-13)16(19)24-26-2;;/h3-9H,1-2H3,(H2,18,23)(H2,19,24);2*1H
InChIKeyYNUOHJSOLIHGJK-UHFFFAOYSA-N
MW456.36 g/mol
LogP2.64
Rot. Bonds6

About N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride

N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride (PubChem CID 90664813) has the molecular formula C17H19Cl2N7O2S and a molecular weight of 456.36 g/mol. Its IUPAC name is N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
PubChem CID90664813
Molecular FormulaC17H19Cl2N7O2S
Molecular Weight456.36 g/mol
Exact Mass455.07
IUPAC NameN'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
SMILESCO/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)cn3)s2)nc1.Cl.Cl
InChIInChI=1S/C17H17N7O2S.2ClH/c1-25-23-15(18)10-3-5-12(20-7-10)14-9-22-17(27-14)13-6-4-11(8-21-13)16(19)24-26-2;;/h3-9H,1-2H3,(H2,18,23)(H2,19,24);2*1H
InChIKeyYNUOHJSOLIHGJK-UHFFFAOYSA-N
XLogP2.64
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The IUPAC name of N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride (CID 90664813) is N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The canonical SMILES for N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride is CO/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N\OC)cn3)s2)nc1.Cl.Cl.
What is the InChIKey of N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
The InChIKey is YNUOHJSOLIHGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S.2ClH/c1-25-23-15(18)10-3-5-12(20-7-10)14-9-22-17(27-14)13-6-4-11(8-21-13)16(19)24-26-2;;/h3-9H,1-2H3,(H2,18,23)(H2,19,24);2*1H.
What are the key properties of N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride?
N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride has a molecular weight of 456.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-6-[2-[5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]-1,3-thiazol-5-yl]pyridine-3-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).