N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide

C24H26N4O3S — CID 26110972

IUPACN-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C24H26N4O3S/c29-21(25-18-8-6-7-16(15-18)22(30)26-17-12-13-17)11-2-1-5-14-28-23(31)19-9-3-4-10-20(19)27-24(28)32/h3-4,6-10,15,17H,1-2,5,11-14H2,(H,25,29)(H,26,30)(H,27,32)
InChIKeyRFBCJJQXDUFKHN-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.15
Rot. Bonds9

About N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide

N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide (PubChem CID 26110972) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
PubChem CID26110972
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C24H26N4O3S/c29-21(25-18-8-6-7-16(15-18)22(30)26-17-12-13-17)11-2-1-5-14-28-23(31)19-9-3-4-10-20(19)27-24(28)32/h3-4,6-10,15,17H,1-2,5,11-14H2,(H,25,29)(H,26,30)(H,27,32)
InChIKeyRFBCJJQXDUFKHN-UHFFFAOYSA-N
XLogP4.15
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
N,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
ethyl 4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]piperidine-1-carboxylate
CID 24553986
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
N-cyclohexyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279255
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
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-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide?
The IUPAC name of N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide (CID 26110972) is N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide?
The canonical SMILES for N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide is O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide?
The InChIKey is RFBCJJQXDUFKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-21(25-18-8-6-7-16(15-18)22(30)26-17-12-13-17)11-2-1-5-14-28-23(31)19-9-3-4-10-20(19)27-24(28)32/h3-4,6-10,15,17H,1-2,5,11-14H2,(H,25,29)(H,26,30)(H,27,32).
What are the key properties of N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide?
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide has a molecular weight of 450.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide is sourced from PubChem (CID 26110972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).