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

C26H30N4O3S — CID 4818132

IUPAC2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H30N4O3S/c31-24(27-19-10-12-20(13-11-19)29-14-4-1-5-15-29)18-34-26-28-23-9-3-2-8-22(23)25(32)30(26)17-21-7-6-16-33-21/h2-3,8-13,21H,1,4-7,14-18H2,(H,27,31)
InChIKeyHEUGBBHMSWNPCR-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.30
Rot. Bonds7

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

2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 4818132) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID4818132
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H30N4O3S/c31-24(27-19-10-12-20(13-11-19)29-14-4-1-5-15-29)18-34-26-28-23-9-3-2-8-22(23)25(32)30(26)17-21-7-6-16-33-21/h2-3,8-13,21H,1,4-7,14-18H2,(H,27,31)
InChIKeyHEUGBBHMSWNPCR-UHFFFAOYSA-N
XLogP4.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.30
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

N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 42902143
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (CID 4818132) is 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is HEUGBBHMSWNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c31-24(27-19-10-12-20(13-11-19)29-14-4-1-5-15-29)18-34-26-28-23-9-3-2-8-22(23)25(32)30(26)17-21-7-6-16-33-21/h2-3,8-13,21H,1,4-7,14-18H2,(H,27,31).
What are the key properties of 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 478.62 g/mol, XLogP of 4.30, 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-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4818132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).