N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

C21H22N6O2S — CID 156508880

IUPACN-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCc1cc(N)cc2[nH]c(NC(=O)CCCSc3nc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C21H22N6O2S/c1-2-12-10-13(22)11-16-18(12)26-20(23-16)25-17(28)8-5-9-30-21-24-15-7-4-3-6-14(15)19(29)27-21/h3-4,6-7,10-11H,2,5,8-9,22H2,1H3,(H,24,27,29)(H2,23,25,26,28)
InChIKeyHKYGXVUXMYAIPG-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds7

About N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 156508880) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID156508880
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCc1cc(N)cc2[nH]c(NC(=O)CCCSc3nc4ccccc4c(=O)[nH]3)nc12
InChIInChI=1S/C21H22N6O2S/c1-2-12-10-13(22)11-16-18(12)26-20(23-16)25-17(28)8-5-9-30-21-24-15-7-4-3-6-14(15)19(29)27-21/h3-4,6-7,10-11H,2,5,8-9,22H2,1H3,(H,24,27,29)(H2,23,25,26,28)
InChIKeyHKYGXVUXMYAIPG-UHFFFAOYSA-N
XLogP3.45
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 159360880
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 137310422
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
N-(1H-benzimidazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135830175
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
4-(1H-benzimidazol-2-ylsulfanyl)-N-(9-ethylcarbazol-3-yl)butanamide
CID 2481644
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N-(4-fluoro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135732855
4-chlorophenol;N-cyclohexyl-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 144584687
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 156508880) is N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is CCc1cc(N)cc2[nH]c(NC(=O)CCCSc3nc4ccccc4c(=O)[nH]3)nc12.
What is the InChIKey of N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is HKYGXVUXMYAIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-2-12-10-13(22)11-16-18(12)26-20(23-16)25-17(28)8-5-9-30-21-24-15-7-4-3-6-14(15)19(29)27-21/h3-4,6-7,10-11H,2,5,8-9,22H2,1H3,(H,24,27,29)(H2,23,25,26,28).
What are the key properties of N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 422.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 156508880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).