N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H23N5O3S — CID 18581352

IUPACN-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1
InChIInChI=1S/C23H23N5O3S/c1-15(29)25-17-6-2-7-18(11-17)26-21(30)14-32-22-19-8-3-9-20(19)28(23(31)27-22)13-16-5-4-10-24-12-16/h2,4-7,10-12H,3,8-9,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyVBFCHCAZDBSUMI-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.86
Rot. Bonds7

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

N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18581352) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18581352
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1
InChIInChI=1S/C23H23N5O3S/c1-15(29)25-17-6-2-7-18(11-17)26-21(30)14-32-22-19-8-3-9-20(19)28(23(31)27-22)13-16-5-4-10-24-12-16/h2,4-7,10-12H,3,8-9,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyVBFCHCAZDBSUMI-UHFFFAOYSA-N
XLogP2.86
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18581352) is N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is VBFCHCAZDBSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15(29)25-17-6-2-7-18(11-17)26-21(30)14-32-22-19-8-3-9-20(19)28(23(31)27-22)13-16-5-4-10-24-12-16/h2,4-7,10-12H,3,8-9,13-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18581352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).