1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide

C26H28N4O3S — CID 4058956

IUPAC1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESC=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIInChI=1S/C26H28N4O3S/c1-3-12-30-25(33)21-9-8-20(24(32)29-13-10-19(11-14-29)23(27)31)15-22(21)28-26(30)34-16-18-6-4-17(2)5-7-18/h3-9,15,19H,1,10-14,16H2,2H3,(H2,27,31)
InChIKeyQTSNDUAALDXCEN-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.52
Rot. Bonds7

About 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide

1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide (PubChem CID 4058956) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
PubChem CID4058956
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESC=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIInChI=1S/C26H28N4O3S/c1-3-12-30-25(33)21-9-8-20(24(32)29-13-10-19(11-14-29)23(27)31)15-22(21)28-26(30)34-16-18-6-4-17(2)5-7-18/h3-9,15,19H,1,10-14,16H2,2H3,(H2,27,31)
InChIKeyQTSNDUAALDXCEN-UHFFFAOYSA-N
XLogP3.52
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)-3-prop-2-enylquinazolin-4-one
CID 3655287
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4605488
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
1-[6-[(2-chlorophenyl)methylsulfanyl]benzimidazolo[1,2-c]quinazoline-3-carbonyl]piperidine-4-carboxamide
CID 3426106
1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 50815816
2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-N-propan-2-ylquinazoline-7-carboxamide
CID 42585003
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide (CID 4058956) is 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide is C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is QTSNDUAALDXCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-3-12-30-25(33)21-9-8-20(24(32)29-13-10-19(11-14-29)23(27)31)15-22(21)28-26(30)34-16-18-6-4-17(2)5-7-18/h3-9,15,19H,1,10-14,16H2,2H3,(H2,27,31).
What are the key properties of 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide?
1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 4058956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).