N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C20H21ClN4O3S — CID 163224436

IUPACN-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOc1cnccc1CNC1=C(C(=S)Nc2cccc(Cl)c2OC)C(=O)NCC1
InChIInChI=1S/C20H21ClN4O3S/c1-27-16-11-22-8-6-12(16)10-24-14-7-9-23-19(26)17(14)20(29)25-15-5-3-4-13(21)18(15)28-2/h3-6,8,11,24H,7,9-10H2,1-2H3,(H,23,26)(H,25,29)
InChIKeyXYIWPHZPQHRMEO-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.06
Rot. Bonds7

About N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 163224436) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID163224436
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOc1cnccc1CNC1=C(C(=S)Nc2cccc(Cl)c2OC)C(=O)NCC1
InChIInChI=1S/C20H21ClN4O3S/c1-27-16-11-22-8-6-12(16)10-24-14-7-9-23-19(26)17(14)20(29)25-15-5-3-4-13(21)18(15)28-2/h3-6,8,11,24H,7,9-10H2,1-2H3,(H,23,26)(H,25,29)
InChIKeyXYIWPHZPQHRMEO-UHFFFAOYSA-N
XLogP3.06
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 163224436) is N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1cnccc1CNC1=C(C(=S)Nc2cccc(Cl)c2OC)C(=O)NCC1.
What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is XYIWPHZPQHRMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-27-16-11-22-8-6-12(16)10-24-14-7-9-23-19(26)17(14)20(29)25-15-5-3-4-13(21)18(15)28-2/h3-6,8,11,24H,7,9-10H2,1-2H3,(H,23,26)(H,25,29).
What are the key properties of N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 432.93 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 163224436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).