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

C25H29ClN4O2S — CID 4132205

IUPACN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31)
InChIKeyOJEVGRBYSIFLBV-UHFFFAOYSA-N
MW485.05 g/mol
LogP4.97
Rot. Bonds8

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

N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4132205) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4132205
Molecular FormulaC25H29ClN4O2S
Molecular Weight485.05 g/mol
Exact Mass484.17
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl
InChIInChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31)
InChIKeyOJEVGRBYSIFLBV-UHFFFAOYSA-N
XLogP4.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide (CID 4132205) is N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is OJEVGRBYSIFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-18-10-11-19(16-21(18)26)27-23(31)17-33-25-28-22-9-4-3-8-20(22)24(32)30(25)15-7-14-29-12-5-2-6-13-29/h3-4,8-11,16H,2,5-7,12-15,17H2,1H3,(H,27,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.05 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-oxo-3-(3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4132205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).