N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide

C24H27N7O3S — CID 157041833

IUPACN-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide
SMILESCNc1c(NC(=S)Nc2cc(C3CC3)cn(C)c2=O)ncc(Oc2ccnc(NC(C)=O)c2)c1C
InChIInChI=1S/C24H27N7O3S/c1-13-19(34-17-7-8-26-20(10-17)28-14(2)32)11-27-22(21(13)25-3)30-24(35)29-18-9-16(15-5-6-15)12-31(4)23(18)33/h7-12,15,25H,5-6H2,1-4H3,(H,26,28,32)(H2,27,29,30,35)
InChIKeyXUSADPQRBPZOGH-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.96
Rot. Bonds7

About N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide

N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide (PubChem CID 157041833) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide
PubChem CID157041833
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC NameN-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide
SMILESCNc1c(NC(=S)Nc2cc(C3CC3)cn(C)c2=O)ncc(Oc2ccnc(NC(C)=O)c2)c1C
InChIInChI=1S/C24H27N7O3S/c1-13-19(34-17-7-8-26-20(10-17)28-14(2)32)11-27-22(21(13)25-3)30-24(35)29-18-9-16(15-5-6-15)12-31(4)23(18)33/h7-12,15,25H,5-6H2,1-4H3,(H,26,28,32)(H2,27,29,30,35)
InChIKeyXUSADPQRBPZOGH-UHFFFAOYSA-N
XLogP3.96
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide (CID 157041833) is N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide is CNc1c(NC(=S)Nc2cc(C3CC3)cn(C)c2=O)ncc(Oc2ccnc(NC(C)=O)c2)c1C.
What is the InChIKey of N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
The InChIKey is XUSADPQRBPZOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-13-19(34-17-7-8-26-20(10-17)28-14(2)32)11-27-22(21(13)25-3)30-24(35)29-18-9-16(15-5-6-15)12-31(4)23(18)33/h7-12,15,25H,5-6H2,1-4H3,(H,26,28,32)(H2,27,29,30,35).
What are the key properties of N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide?
N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(5-cyclopropyl-1-methyl-2-oxo-3-pyridinyl)carbamothioylamino]-4-methyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 157041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).