N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

C18H25N3O2S — CID 137310422

IUPACN-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCCCCCNC(=O)CCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyLSHNSRNOFSTKHO-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.49
Rot. Bonds10

About N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide

N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (PubChem CID 137310422) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
PubChem CID137310422
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
SMILESCCCCCCNC(=O)CCCSc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyLSHNSRNOFSTKHO-UHFFFAOYSA-N
XLogP3.49
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
N-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propyl]decanamide
CID 5099566
N-(6-amino-4-ethyl-1H-benzimidazol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 156508880
N-(6-amino-4-ethyl-3H-indol-2-yl)-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 159360880
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
N-(4-aminobutyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137159355
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
2-(1H-benzimidazol-2-yl)-N-pentylacetamide
CID 67833301
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide (CID 137310422) is N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is CCCCCCNC(=O)CCCSc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
The InChIKey is LSHNSRNOFSTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-3-4-7-12-19-16(22)11-8-13-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide?
N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide has a molecular weight of 347.48 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 137310422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).