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

C26H33N5O2S — CID 46672454

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H33N5O2S/c1-2-29-16-18-30(19-17-29)21-13-11-20(12-14-21)27-24(32)10-4-3-7-15-31-25(33)22-8-5-6-9-23(22)28-26(31)34/h5-6,8-9,11-14H,2-4,7,10,15-19H2,1H3,(H,27,32)(H,28,34)
InChIKeyWWTOTOLKSNTJKT-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.40
Rot. Bonds9

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

N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 46672454) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID46672454
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)cc2)CC1
InChIInChI=1S/C26H33N5O2S/c1-2-29-16-18-30(19-17-29)21-13-11-20(12-14-21)27-24(32)10-4-3-7-15-31-25(33)22-8-5-6-9-23(22)28-26(31)34/h5-6,8-9,11-14H,2-4,7,10,15-19H2,1H3,(H,27,32)(H,28,34)
InChIKeyWWTOTOLKSNTJKT-UHFFFAOYSA-N
XLogP4.40
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24535994
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-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexanamide
CID 55589451
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 46369733
N-cyclopropyl-3-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]benzamide
CID 26110972
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[4-[1-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 46475023

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 46672454) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is CCN1CCN(c2ccc(NC(=O)CCCCCn3c(=S)[nH]c4ccccc4c3=O)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is WWTOTOLKSNTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-2-29-16-18-30(19-17-29)21-13-11-20(12-14-21)27-24(32)10-4-3-7-15-31-25(33)22-8-5-6-9-23(22)28-26(31)34/h5-6,8-9,11-14H,2-4,7,10,15-19H2,1H3,(H,27,32)(H,28,34).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 479.65 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 46672454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).