1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide

C22H21BrN4O3S — CID 4092201

IUPAC1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4cccc(Br)c4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H21BrN4O3S/c23-16-3-1-2-13(10-16)12-27-21(30)17-5-4-15(11-18(17)25-22(27)31)20(29)26-8-6-14(7-9-26)19(24)28/h1-5,10-11,14H,6-9,12H2,(H2,24,28)(H,25,31)
InChIKeyJWSPIFYZONVELG-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.21
Rot. Bonds4

About 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide

1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide (PubChem CID 4092201) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
PubChem CID4092201
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC Name1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4cccc(Br)c4)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C22H21BrN4O3S/c23-16-3-1-2-13(10-16)12-27-21(30)17-5-4-15(11-18(17)25-22(27)31)20(29)26-8-6-14(7-9-26)19(24)28/h1-5,10-11,14H,6-9,12H2,(H2,24,28)(H,25,31)
InChIKeyJWSPIFYZONVELG-UHFFFAOYSA-N
XLogP3.21
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide (CID 4092201) is 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(Cc4cccc(Br)c4)c(=S)[nH]c3c2)CC1.
What is the InChIKey of 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is JWSPIFYZONVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c23-16-3-1-2-13(10-16)12-27-21(30)17-5-4-15(11-18(17)25-22(27)31)20(29)26-8-6-14(7-9-26)19(24)28/h1-5,10-11,14H,6-9,12H2,(H2,24,28)(H,25,31).
What are the key properties of 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide?
1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 501.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 4092201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).