2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C24H26N4O3S — CID 55752522

IUPAC2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1ccc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C24H26N4O3S/c1-16-5-10-20-19(13-16)23(31)27(2)24(26-20)32-15-21(29)25-14-17-6-8-18(9-7-17)22(30)28-11-3-4-12-28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29)
InChIKeyCABFJRHYHFZKMZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.89
Rot. Bonds6

About 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 55752522) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID55752522
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1ccc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C24H26N4O3S/c1-16-5-10-20-19(13-16)23(31)27(2)24(26-20)32-15-21(29)25-14-17-6-8-18(9-7-17)22(30)28-11-3-4-12-28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29)
InChIKeyCABFJRHYHFZKMZ-UHFFFAOYSA-N
XLogP2.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 55752674
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 47044762
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31488482
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55752282
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 34108484
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
N-benzyl-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 47044774
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34436819
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31166980

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 55752522) is 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is Cc1ccc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is CABFJRHYHFZKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-16-5-10-20-19(13-16)23(31)27(2)24(26-20)32-15-21(29)25-14-17-6-8-18(9-7-17)22(30)28-11-3-4-12-28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,29).
What are the key properties of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55752522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).