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

C19H22FN3O3S — CID 18588276

IUPACN-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CCCO)c2c1CCC2)NCc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c20-14-7-5-13(6-8-14)11-21-17(25)12-27-18-15-3-1-4-16(15)23(9-2-10-24)19(26)22-18/h5-8,24H,1-4,9-12H2,(H,21,25)
InChIKeyWYEBJMRVMMAIOW-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.66
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18588276) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18588276
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(CCCO)c2c1CCC2)NCc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3S/c20-14-7-5-13(6-8-14)11-21-17(25)12-27-18-15-3-1-4-16(15)23(9-2-10-24)19(26)22-18/h5-8,24H,1-4,9-12H2,(H,21,25)
InChIKeyWYEBJMRVMMAIOW-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18588276) is N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(CCCO)c2c1CCC2)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is WYEBJMRVMMAIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c20-14-7-5-13(6-8-14)11-21-17(25)12-27-18-15-3-1-4-16(15)23(9-2-10-24)19(26)22-18/h5-8,24H,1-4,9-12H2,(H,21,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18588276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).