3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one

C24H27N7OS — CID 170981563

IUPAC3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(-c5ncc[nH]5)nc4C)CC3)ccc2c1=S
InChIInChI=1S/C24H27N7OS/c1-3-31-23(33)18-5-4-17(14-20(18)28-24(31)32)15-29-10-12-30(13-11-29)21-7-6-19(27-16(21)2)22-25-8-9-26-22/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,26)(H,28,32)
InChIKeyLIPGUMHEPSMBNO-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.49
Rot. Bonds5

About 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one

3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one (PubChem CID 170981563) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one.

Molecular Properties

Compound Name3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one
PubChem CID170981563
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(-c5ncc[nH]5)nc4C)CC3)ccc2c1=S
InChIInChI=1S/C24H27N7OS/c1-3-31-23(33)18-5-4-17(14-20(18)28-24(31)32)15-29-10-12-30(13-11-29)21-7-6-19(27-16(21)2)22-25-8-9-26-22/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,26)(H,28,32)
InChIKeyLIPGUMHEPSMBNO-UHFFFAOYSA-N
XLogP3.49
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methyl-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 170981194
7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 168900151
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
CID 168957380
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 168900088
3-ethyl-7-[[4-(4-oxopyrido[1,2-a]pyrimidin-8-yl)piperazin-1-yl]methyl]-1H-quinazoline-2,4-dione
CID 169102538
3-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-N-pyrimidin-2-yl-1,2-thiazol-5-amine
CID 177246083
3-fluoro-N-(1H-imidazol-2-yl)-4-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]pyridin-2-amine
CID 177246177
5-[4-[(6-cyano-3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 174227009
5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
CID 170981533
5-[4-[(3-ethyl-5-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169102592
N,6-dimethyl-5-[4-[(2-methyl-4-oxo-3,5-dihydro-1H-pyrrolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172560176
N,6-dimethyl-5-[4-[(4-oxo-5H-[1,2]thiazolo[5,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172560181

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one?
The IUPAC name of 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one (CID 170981563) is 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one.
What is the SMILES notation for 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one?
The canonical SMILES for 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one is CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(-c5ncc[nH]5)nc4C)CC3)ccc2c1=S.
What is the InChIKey of 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one?
The InChIKey is LIPGUMHEPSMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-3-31-23(33)18-5-4-17(14-20(18)28-24(31)32)15-29-10-12-30(13-11-29)21-7-6-19(27-16(21)2)22-25-8-9-26-22/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,26)(H,28,32).
What are the key properties of 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one?
3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one has a molecular weight of 461.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-[6-(1H-imidazol-2-yl)-2-methyl-3-pyridinyl]piperazin-1-yl]methyl]-4-sulfanylidene-1H-quinazolin-2-one is sourced from PubChem (CID 170981563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).