2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C24H30N5O3S+ — CID 3365694

IUPAC2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C24H29N5O3S/c1-2-21(22(30)26-17-18-6-5-9-25-16-18)33-24-27-20-8-4-3-7-19(20)23(31)29(24)11-10-28-12-14-32-15-13-28/h3-9,16,21H,2,10-15,17H2,1H3,(H,26,30)/p+1
InChIKeyYCCKCXCFUTVGFU-UHFFFAOYSA-O
MW468.60 g/mol
LogP0.89
Rot. Bonds9

About 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide

2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 3365694) has the molecular formula C24H30N5O3S+ and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID3365694
Molecular FormulaC24H30N5O3S+
Molecular Weight468.60 g/mol
Exact Mass468.21
IUPAC Name2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1)C(=O)NCc1cccnc1
InChIInChI=1S/C24H29N5O3S/c1-2-21(22(30)26-17-18-6-5-9-25-16-18)33-24-27-20-8-4-3-7-19(20)23(31)29(24)11-10-28-12-14-32-15-13-28/h3-9,16,21H,2,10-15,17H2,1H3,(H,26,30)/p+1
InChIKeyYCCKCXCFUTVGFU-UHFFFAOYSA-O
XLogP0.89
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
CID 92907199
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 51236261
N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
CID 4524974
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 51263679
N-benzyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
CID 46683933
N-benzyl-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylbutanamide
CID 46567831
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7868909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 3365694) is 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide is CCC(Sc1nc2ccccc2c(=O)n1CC[NH+]1CCOCC1)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is YCCKCXCFUTVGFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O3S/c1-2-21(22(30)26-17-18-6-5-9-25-16-18)33-24-27-20-8-4-3-7-19(20)23(31)29(24)11-10-28-12-14-32-15-13-28/h3-9,16,21H,2,10-15,17H2,1H3,(H,26,30)/p+1.
What are the key properties of 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide?
2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 468.60 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 3365694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).