N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

C22H32N4O2S — CID 2937653

IUPACN-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1
InChIInChI=1S/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27)
InChIKeyDBKIVAXXPXBDSK-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.28
Rot. Bonds9

About N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide

N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 2937653) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID2937653
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1
InChIInChI=1S/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27)
InChIKeyDBKIVAXXPXBDSK-UHFFFAOYSA-N
XLogP3.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (CID 2937653) is N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCCCC1.
What is the InChIKey of N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is DBKIVAXXPXBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-3-17(2)23-20(27)16-29-22-24-19-11-6-5-10-18(19)21(28)26(22)15-9-14-25-12-7-4-8-13-25/h5-6,10-11,17H,3-4,7-9,12-16H2,1-2H3,(H,23,27).
What are the key properties of N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 416.59 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).