N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide

C26H30N4O3S — CID 46475023

IUPACN-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-17(18-12-14-20(15-13-18)28-24(32)19-10-11-19)27-23(31)9-3-2-6-16-30-25(33)21-7-4-5-8-22(21)29-26(30)34/h4-5,7-8,12-15,17,19H,2-3,6,9-11,16H2,1H3,(H,27,31)(H,28,32)(H,29,34)
InChIKeyQUPBJGQXNFVTRD-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.85
Rot. Bonds10

About N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 46475023) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID46475023
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-17(18-12-14-20(15-13-18)28-24(32)19-10-11-19)27-23(31)9-3-2-6-16-30-25(33)21-7-4-5-8-22(21)29-26(30)34/h4-5,7-8,12-15,17,19H,2-3,6,9-11,16H2,1H3,(H,27,31)(H,28,32)(H,29,34)
InChIKeyQUPBJGQXNFVTRD-UHFFFAOYSA-N
XLogP4.85
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.85
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'}

Analyze N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[1-(4-methylsulfonylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24552127
N-[4-[1-[4-(1H-indol-3-yl)butanoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 55584532
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[2-(cyclopropylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 18163866
N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55478278
methyl 5-[[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]amino]-5-oxopentanoate
CID 97347644
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46672454
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43045033

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide (CID 46475023) is N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is QUPBJGQXNFVTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-17(18-12-14-20(15-13-18)28-24(32)19-10-11-19)27-23(31)9-3-2-6-16-30-25(33)21-7-4-5-8-22(21)29-26(30)34/h4-5,7-8,12-15,17,19H,2-3,6,9-11,16H2,1H3,(H,27,31)(H,28,32)(H,29,34).
What are the key properties of N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 478.62 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46475023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).