N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H31N5O3S — CID 18578585

IUPACN-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc1=O)CCC2
InChIInChI=1S/C23H31N5O3S/c1-4-27(5-2)13-14-28-20-8-6-7-19(20)22(26-23(28)31)32-15-21(30)25-18-11-9-17(10-12-18)24-16(3)29/h9-12H,4-8,13-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyAEOIEBWFZBXYQL-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.76
Rot. Bonds10

About N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578585) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578585
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc1=O)CCC2
InChIInChI=1S/C23H31N5O3S/c1-4-27(5-2)13-14-28-20-8-6-7-19(20)22(26-23(28)31)32-15-21(30)25-18-11-9-17(10-12-18)24-16(3)29/h9-12H,4-8,13-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyAEOIEBWFZBXYQL-UHFFFAOYSA-N
XLogP2.76
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
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

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Related Compounds

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-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7587822
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-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578600
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-butylphenyl)-2-[[1-[3-(diethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43990972
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16800028
N-(4-chlorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7588050
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715
N-(4-acetamidophenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578528
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7385550
2-[[1-[2-(diethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 42524645

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578585) is N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc1=O)CCC2.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is AEOIEBWFZBXYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-4-27(5-2)13-14-28-20-8-6-7-19(20)22(26-23(28)31)32-15-21(30)25-18-11-9-17(10-12-18)24-16(3)29/h9-12H,4-8,13-15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).