5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C24H28N6O2S — CID 170981564

IUPAC5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=S)n(C5CCC5)c(=O)[nH]c4c3)CC2)cn1
InChIInChI=1S/C24H28N6O2S/c1-25-22(31)20-8-6-18(14-26-20)29-11-9-28(10-12-29)15-16-5-7-19-21(13-16)27-24(32)30(23(19)33)17-3-2-4-17/h5-8,13-14,17H,2-4,9-12,15H2,1H3,(H,25,31)(H,27,32)
InChIKeyWHRHLCBWMIDREQ-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.86
Rot. Bonds5

About 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170981564) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID170981564
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=S)n(C5CCC5)c(=O)[nH]c4c3)CC2)cn1
InChIInChI=1S/C24H28N6O2S/c1-25-22(31)20-8-6-18(14-26-20)29-11-9-28(10-12-29)15-16-5-7-19-21(13-16)27-24(32)30(23(19)33)17-3-2-4-17/h5-8,13-14,17H,2-4,9-12,15H2,1H3,(H,25,31)(H,27,32)
InChIKeyWHRHLCBWMIDREQ-UHFFFAOYSA-N
XLogP2.86
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981529
N-methyl-5-[4-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 166088928
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586901
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3,3-dimethylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981022
N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 155586953
5-[4-[(9-fluoro-4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 168982766
5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170981744
5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 168900152
N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
5-[4-[(8-amino-7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171812237
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-methylamino]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981554
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 170981564) is 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(=S)n(C5CCC5)c(=O)[nH]c4c3)CC2)cn1.
What is the InChIKey of 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is WHRHLCBWMIDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-25-22(31)20-8-6-18(14-26-20)29-11-9-28(10-12-29)15-16-5-7-19-21(13-16)27-24(32)30(23(19)33)17-3-2-4-17/h5-8,13-14,17H,2-4,9-12,15H2,1H3,(H,25,31)(H,27,32).
What are the key properties of 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 464.60 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).