2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

C29H30N4O4S — CID 2495997

IUPAC2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H30N4O4S/c1-36-22-14-15-26(37-2)25(18-22)33-28(35)23-8-4-5-9-24(23)31-29(33)38-19-27(34)30-20-10-12-21(13-11-20)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17,19H2,1-2H3,(H,30,34)
InChIKeyIJPJIRGMMKTHIZ-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.12
Rot. Bonds8

About 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 2495997) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID2495997
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCOc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H30N4O4S/c1-36-22-14-15-26(37-2)25(18-22)33-28(35)23-8-4-5-9-24(23)31-29(33)38-19-27(34)30-20-10-12-21(13-11-20)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17,19H2,1-2H3,(H,30,34)
InChIKeyIJPJIRGMMKTHIZ-UHFFFAOYSA-N
XLogP5.12
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide with MolForge

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Related Compounds

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
N-(4-bromophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782004
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
N-(3,5-dichlorophenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1393055
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
N-(4-methoxyphenyl)-2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 3239130

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (CID 2495997) is 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is IJPJIRGMMKTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-36-22-14-15-26(37-2)25(18-22)33-28(35)23-8-4-5-9-24(23)31-29(33)38-19-27(34)30-20-10-12-21(13-11-20)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17,19H2,1-2H3,(H,30,34).
What are the key properties of 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 530.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 2495997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).