N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H29N4O3S+ — CID 5055398

IUPACN-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1
InChIInChI=1S/C20H28N4O3S/c1-2-3-8-21-18(25)15-28-20-22-17-7-5-4-6-16(17)19(26)24(20)10-9-23-11-13-27-14-12-23/h4-7H,2-3,8-15H2,1H3,(H,21,25)/p+1
InChIKeyDQXQLLJFSQEESC-UHFFFAOYSA-O
MW405.54 g/mol
LogP0.32
Rot. Bonds9

About N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5055398) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5055398
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC NameN-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1
InChIInChI=1S/C20H28N4O3S/c1-2-3-8-21-18(25)15-28-20-22-17-7-5-4-6-16(17)19(26)24(20)10-9-23-11-13-27-14-12-23/h4-7H,2-3,8-15H2,1H3,(H,21,25)/p+1
InChIKeyDQXQLLJFSQEESC-UHFFFAOYSA-O
XLogP0.32
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216
N-butyl-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4613009
N-butyl-2-(3-butyl-6-morpholin-4-yl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 22589719
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
N-(2-methyl-2-morpholin-4-ylpropyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 34380670
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
CID 4524974
N-benzyl-2-[3-(2-morpholin-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4064442
diethyl-[2-[4-oxo-2-[2-oxo-2-(propylamino)ethyl]sulfanylquinazolin-3-yl]ethyl]azanium
CID 7956141
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9329551
N-butyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3245927

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5055398) is N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1.
What is the InChIKey of N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is DQXQLLJFSQEESC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O3S/c1-2-3-8-21-18(25)15-28-20-22-17-7-5-4-6-16(17)19(26)24(20)10-9-23-11-13-27-14-12-23/h4-7H,2-3,8-15H2,1H3,(H,21,25)/p+1.
What are the key properties of N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 405.54 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5055398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).