N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C24H32N4O3S — CID 18578512

IUPACN-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1
InChIInChI=1S/C24H32N4O3S/c1-2-18-7-9-19(10-8-18)25-22(29)17-32-23-20-5-3-6-21(20)28(24(30)26-23)12-4-11-27-13-15-31-16-14-27/h7-10H,2-6,11-17H2,1H3,(H,25,29)
InChIKeyJKYGFEOIRWVQCU-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.75
Rot. Bonds9

About N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578512) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578512
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1
InChIInChI=1S/C24H32N4O3S/c1-2-18-7-9-19(10-8-18)25-22(29)17-32-23-20-5-3-6-21(20)28(24(30)26-23)12-4-11-27-13-15-31-16-14-27/h7-10H,2-6,11-17H2,1H3,(H,25,29)
InChIKeyJKYGFEOIRWVQCU-UHFFFAOYSA-N
XLogP2.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578512) is N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is JKYGFEOIRWVQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-2-18-7-9-19(10-8-18)25-22(29)17-32-23-20-5-3-6-21(20)28(24(30)26-23)12-4-11-27-13-15-31-16-14-27/h7-10H,2-6,11-17H2,1H3,(H,25,29).
What are the key properties of N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 456.61 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).