N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide

C22H25N3O2S — CID 20927438

IUPACN-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSC2=NC3(CCCC3)Nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-17-11-9-16(10-12-17)23-20(26)15-28-21-18-7-3-4-8-19(18)24-22(25-21)13-5-6-14-22/h3-4,7-12,24H,2,5-6,13-15H2,1H3,(H,23,26)
InChIKeyXRHABKFQIPIUDB-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.90
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide

N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide (PubChem CID 20927438) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide
PubChem CID20927438
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSC2=NC3(CCCC3)Nc3ccccc32)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-17-11-9-16(10-12-17)23-20(26)15-28-21-18-7-3-4-8-19(18)24-22(25-21)13-5-6-14-22/h3-4,7-12,24H,2,5-6,13-15H2,1H3,(H,23,26)
InChIKeyXRHABKFQIPIUDB-UHFFFAOYSA-N
XLogP4.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide (CID 20927438) is N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide is CCOc1ccc(NC(=O)CSC2=NC3(CCCC3)Nc3ccccc32)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide?
The InChIKey is XRHABKFQIPIUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-17-11-9-16(10-12-17)23-20(26)15-28-21-18-7-3-4-8-19(18)24-22(25-21)13-5-6-14-22/h3-4,7-12,24H,2,5-6,13-15H2,1H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide?
N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide has a molecular weight of 395.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-spiro[1H-quinazoline-2,1'-cyclopentane]-4-ylsulfanylacetamide is sourced from PubChem (CID 20927438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).