2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C26H25N5O2S — CID 27947366

IUPAC2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C26H25N5O2S/c32-24(28-20-9-11-21(12-10-20)30-14-3-4-15-30)18-34-26-29-23-8-2-1-7-22(23)25(33)31(26)17-19-6-5-13-27-16-19/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,28,32)
InChIKeyBGMBJQVXAQPDRS-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.17
Rot. Bonds7

About 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 27947366) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID27947366
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C26H25N5O2S/c32-24(28-20-9-11-21(12-10-20)30-14-3-4-15-30)18-34-26-29-23-8-2-1-7-22(23)25(33)31(26)17-19-6-5-13-27-16-19/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,28,32)
InChIKeyBGMBJQVXAQPDRS-UHFFFAOYSA-N
XLogP4.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397017
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2094598
N-[(3-chlorophenyl)methyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55391390
3-(pyridin-3-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32785497
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734552
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 40658523
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 46672895

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 27947366) is 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is BGMBJQVXAQPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-24(28-20-9-11-21(12-10-20)30-14-3-4-15-30)18-34-26-29-23-8-2-1-7-22(23)25(33)31(26)17-19-6-5-13-27-16-19/h1-2,5-13,16H,3-4,14-15,17-18H2,(H,28,32).
What are the key properties of 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 471.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 27947366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).