N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C23H31N5O3S — CID 41017807

IUPACN-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C23H31N5O3S/c1-16(29)24-17-8-6-9-18(14-17)25-21(30)15-32-22-19-10-4-5-11-20(19)28(23(31)26-22)13-7-12-27(2)3/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyYABHYLAFQPUBNN-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.76
Rot. Bonds9

About N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 41017807) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID41017807
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)c1
InChIInChI=1S/C23H31N5O3S/c1-16(29)24-17-8-6-9-18(14-17)25-21(30)15-32-22-19-10-4-5-11-20(19)28(23(31)26-22)13-7-12-27(2)3/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyYABHYLAFQPUBNN-UHFFFAOYSA-N
XLogP2.76
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 18578819
N-(3-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017648
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 7588022
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43990991
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7588242
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805
N-(4-chlorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7588050
N-(3-acetylphenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017654
2-[[1-[3-(dimethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7587911
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7385489
N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578585

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 41017807) is N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is YABHYLAFQPUBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-16(29)24-17-8-6-9-18(14-17)25-21(30)15-32-22-19-10-4-5-11-20(19)28(23(31)26-22)13-7-12-27(2)3/h6,8-9,14H,4-5,7,10-13,15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41017807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).