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

C22H27N5O3S — CID 18587789

IUPACN-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)c1
InChIInChI=1S/C22H27N5O3S/c1-15(28)16-5-3-6-17(13-16)23-20(29)14-31-21-18-7-4-8-19(18)27(22(30)24-21)26-11-9-25(2)10-12-26/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,29)
InChIKeyVYWHBUUMRKYATE-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.55
Rot. Bonds6

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

N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18587789) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18587789
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)c1
InChIInChI=1S/C22H27N5O3S/c1-15(28)16-5-3-6-17(13-16)23-20(29)14-31-21-18-7-4-8-19(18)27(22(30)24-21)26-11-9-25(2)10-12-26/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,29)
InChIKeyVYWHBUUMRKYATE-UHFFFAOYSA-N
XLogP1.55
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-acetylphenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017654
N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18581397
N-(3-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017648
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762
N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41017807
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
CID 7588059
3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385621
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001
N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41428431
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18587789) is N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(N3CCN(C)CC3)c3c2CCC3)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is VYWHBUUMRKYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15(28)16-5-3-6-17(13-16)23-20(29)14-31-21-18-7-4-8-19(18)27(22(30)24-21)26-11-9-25(2)10-12-26/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,29).
What are the key properties of N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 441.56 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18587789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).