N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C21H28N4O2S — CID 7588054

IUPACN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2
InChIInChI=1S/C21H28N4O2S/c1-24(2)12-13-25-18-11-7-6-10-17(18)20(23-21(25)27)28-15-19(26)22-14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,22,26)
InChIKeyXXSSXMMOMGGPDI-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.09
Rot. Bonds8

About N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 7588054) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID7588054
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2
InChIInChI=1S/C21H28N4O2S/c1-24(2)12-13-25-18-11-7-6-10-17(18)20(23-21(25)27)28-15-19(26)22-14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,22,26)
InChIKeyXXSSXMMOMGGPDI-UHFFFAOYSA-N
XLogP2.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 7588054) is N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCCC2.
What is the InChIKey of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is XXSSXMMOMGGPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-24(2)12-13-25-18-11-7-6-10-17(18)20(23-21(25)27)28-15-19(26)22-14-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7588054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).