6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide

C26H32N4O2S — CID 31645007

IUPAC6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C26H32N4O2S/c31-24(27-18-20-10-3-4-11-21(20)19-29-15-8-9-16-29)14-2-1-7-17-30-25(32)22-12-5-6-13-23(22)28-26(30)33/h3-6,10-13H,1-2,7-9,14-19H2,(H,27,31)(H,28,33)
InChIKeyQLULUCCISILYCV-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.53
Rot. Bonds10

About 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide

6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide (PubChem CID 31645007) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide.

Molecular Properties

Compound Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
PubChem CID31645007
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C26H32N4O2S/c31-24(27-18-20-10-3-4-11-21(20)19-29-15-8-9-16-29)14-2-1-7-17-30-25(32)22-12-5-6-13-23(22)28-26(30)33/h3-6,10-13H,1-2,7-9,14-19H2,(H,27,31)(H,28,33)
InChIKeyQLULUCCISILYCV-UHFFFAOYSA-N
XLogP4.53
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide with MolForge

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Related Compounds

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27887414
3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 24550650
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]hexanamide
CID 24551341
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
3-[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27841164
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215

Frequently Asked Questions

What is the IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide?
The IUPAC name of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide (CID 31645007) is 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide.
What is the SMILES notation for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide?
The canonical SMILES for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide?
The InChIKey is QLULUCCISILYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c31-24(27-18-20-10-3-4-11-21(20)19-29-15-8-9-16-29)14-2-1-7-17-30-25(32)22-12-5-6-13-23(22)28-26(30)33/h3-6,10-13H,1-2,7-9,14-19H2,(H,27,31)(H,28,33).
What are the key properties of 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide?
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide has a molecular weight of 464.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]hexanamide is sourced from PubChem (CID 31645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).