6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide

C30H39N3O3S — CID 22589599

IUPAC6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C30H39N3O3S/c1-30(2,3)23-16-14-22(15-17-23)21-37-29-32-26-12-7-6-11-25(26)28(35)33(29)18-8-4-5-13-27(34)31-20-24-10-9-19-36-24/h6-7,11-12,14-17,24H,4-5,8-10,13,18-21H2,1-3H3,(H,31,34)
InChIKeyAAXIPAKAJLFYMG-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.84
Rot. Bonds11

About 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide

6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide (PubChem CID 22589599) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
PubChem CID22589599
Molecular FormulaC30H39N3O3S
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC Name6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
SMILESCC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCCCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C30H39N3O3S/c1-30(2,3)23-16-14-22(15-17-23)21-37-29-32-26-12-7-6-11-25(26)28(35)33(29)18-8-4-5-13-27(34)31-20-24-10-9-19-36-24/h6-7,11-12,14-17,24H,4-5,8-10,13,18-21H2,1-3H3,(H,31,34)
InChIKeyAAXIPAKAJLFYMG-UHFFFAOYSA-N
XLogP5.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
CID 92907177
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
4-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589626
4-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
CID 22589632
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
N-(1,3-benzodioxol-5-ylmethyl)-4-[8-oxo-6-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-[1,3]dioxolo[4,5-g]quinazolin-7-yl]butanamide
CID 98359903
N-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-2-phenylacetamide
CID 40782962
N-(oxolan-2-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2947527
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide?
The IUPAC name of 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide (CID 22589599) is 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide.
What is the SMILES notation for 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide?
The canonical SMILES for 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide is CC(C)(C)c1ccc(CSc2nc3ccccc3c(=O)n2CCCCCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide?
The InChIKey is AAXIPAKAJLFYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-30(2,3)23-16-14-22(15-17-23)21-37-29-32-26-12-7-6-11-25(26)28(35)33(29)18-8-4-5-13-27(34)31-20-24-10-9-19-36-24/h6-7,11-12,14-17,24H,4-5,8-10,13,18-21H2,1-3H3,(H,31,34).
What are the key properties of 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide?
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide has a molecular weight of 521.73 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide is sourced from PubChem (CID 22589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).