N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H28N4O3S — CID 4279255

IUPACN-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIInChI=1S/C22H28N4O3S/c27-19-8-4-11-25(19)12-5-13-26-21(29)17-10-9-15(14-18(17)24-22(26)30)20(28)23-16-6-2-1-3-7-16/h9-10,14,16H,1-8,11-13H2,(H,23,28)(H,24,30)
InChIKeyULLPPRXPKYXHNS-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.13
Rot. Bonds6

About N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4279255) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4279255
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIInChI=1S/C22H28N4O3S/c27-19-8-4-11-25(19)12-5-13-26-21(29)17-10-9-15(14-18(17)24-22(26)30)20(28)23-16-6-2-1-3-7-16/h9-10,14,16H,1-8,11-13H2,(H,23,28)(H,24,30)
InChIKeyULLPPRXPKYXHNS-UHFFFAOYSA-N
XLogP3.13
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 40782984
N-(2,3-dimethylcyclohexyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3501248
N-[(4-methylphenyl)methyl]-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4603395
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
1-[4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 6616193
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
N-(2,3-dimethylcyclohexyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 126478593
3-(3-methoxypropyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480697
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide
CID 4083972
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
3-[2-(diethylamino)ethyl]-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92694759

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4279255) is N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(NC1CCCCC1)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1.
What is the InChIKey of N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ULLPPRXPKYXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-19-8-4-11-25(19)12-5-13-26-21(29)17-10-9-15(14-18(17)24-22(26)30)20(28)23-16-6-2-1-3-7-16/h9-10,14,16H,1-8,11-13H2,(H,23,28)(H,24,30).
What are the key properties of N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).