N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C24H27N3O2S — CID 38252824

IUPACN-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C24H27N3O2S/c28-22(27(19-14-15-19)17-18-9-3-1-4-10-18)13-5-2-8-16-26-23(29)20-11-6-7-12-21(20)25-24(26)30/h1,3-4,6-7,9-12,19H,2,5,8,13-17H2,(H,25,30)
InChIKeyUNWWXMNNEVTBBR-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.81
Rot. Bonds9

About N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 38252824) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID38252824
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N(Cc1ccccc1)C1CC1
InChIInChI=1S/C24H27N3O2S/c28-22(27(19-14-15-19)17-18-9-3-1-4-10-18)13-5-2-8-16-26-23(29)20-11-6-7-12-21(20)25-24(26)30/h1,3-4,6-7,9-12,19H,2,5,8,13-17H2,(H,25,30)
InChIKeyUNWWXMNNEVTBBR-UHFFFAOYSA-N
XLogP4.81
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-[(4-ethoxyphenyl)methyl]-N-methyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 27823112
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-ethyl-N-(2-hydroxyethyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78855803
6-amino-N-benzyl-N-cyclopropylhexanamide
CID 43579228
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 38252824) is N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N(Cc1ccccc1)C1CC1.
What is the InChIKey of N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is UNWWXMNNEVTBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-22(27(19-14-15-19)17-18-9-3-1-4-10-18)13-5-2-8-16-26-23(29)20-11-6-7-12-21(20)25-24(26)30/h1,3-4,6-7,9-12,19H,2,5,8,13-17H2,(H,25,30).
What are the key properties of N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 421.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 38252824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).