2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C20H24N4O3S — CID 135514886

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)[nH]3)CCC4)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-27-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18(25)13-28-20-21-17-4-2-3-16(17)19(26)22-20/h5-8H,2-4,9-13H2,1H3,(H,21,22,26)
InChIKeyUVNYIUMIQNIFPL-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.71
Rot. Bonds5

About 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135514886) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135514886
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)[nH]3)CCC4)CC2)cc1
InChIInChI=1S/C20H24N4O3S/c1-27-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18(25)13-28-20-21-17-4-2-3-16(17)19(26)22-20/h5-8H,2-4,9-13H2,1H3,(H,21,22,26)
InChIKeyUVNYIUMIQNIFPL-UHFFFAOYSA-N
XLogP1.71
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135657716
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2664059
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
(3S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 42065675
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(3,5,8-trimethylquinolin-2-yl)sulfanylethanone
CID 1176183
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135847425
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135514886) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is COc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)[nH]3)CCC4)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is UVNYIUMIQNIFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-27-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18(25)13-28-20-21-17-4-2-3-16(17)19(26)22-20/h5-8H,2-4,9-13H2,1H3,(H,21,22,26).
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 400.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135514886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).