N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C24H32N4O3S — CID 18578723

IUPACN-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1
InChIInChI=1S/C24H32N4O3S/c1-17-13-18(2)15-19(14-17)25-22(29)16-32-23-20-5-3-4-6-21(20)28(24(30)26-23)8-7-27-9-11-31-12-10-27/h13-15H,3-12,16H2,1-2H3,(H,25,29)
InChIKeyKBEDOFZNIQBZHY-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.80
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578723) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578723
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1
InChIInChI=1S/C24H32N4O3S/c1-17-13-18(2)15-19(14-17)25-22(29)16-32-23-20-5-3-4-6-21(20)28(24(30)26-23)8-7-27-9-11-31-12-10-27/h13-15H,3-12,16H2,1-2H3,(H,25,29)
InChIKeyKBEDOFZNIQBZHY-UHFFFAOYSA-N
XLogP2.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578723) is N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is KBEDOFZNIQBZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-17-13-18(2)15-19(14-17)25-22(29)16-32-23-20-5-3-4-6-21(20)28(24(30)26-23)8-7-27-9-11-31-12-10-27/h13-15H,3-12,16H2,1-2H3,(H,25,29).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 456.61 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).