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

C22H28N4O4S — CID 18578490

IUPACN-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-29-17-7-5-16(6-8-17)23-20(27)15-31-21-18-3-2-4-19(18)26(22(28)24-21)10-9-25-11-13-30-14-12-25/h5-8H,2-4,9-15H2,1H3,(H,23,27)
InChIKeyFDTKXODSAKAIOW-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.80
Rot. Bonds8

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

N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578490) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578490
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1
InChIInChI=1S/C22H28N4O4S/c1-29-17-7-5-16(6-8-17)23-20(27)15-31-21-18-3-2-4-19(18)26(22(28)24-21)10-9-25-11-13-30-14-12-25/h5-8H,2-4,9-15H2,1H3,(H,23,27)
InChIKeyFDTKXODSAKAIOW-UHFFFAOYSA-N
XLogP1.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Arylaminoethyl amide deriv. 36
CID 11466845
3-amino-2-N-(4-bromophenyl)-5-(4-methoxyphenyl)imino-4-N-(2-morpholin-4-ylethyl)-2H-thiophene-2,4-dicarboxamide
CID 3317390
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-methoxyphenyl)acetamide
CID 7588022
N-(3,5-dimethoxyphenyl)-2-((1-(2-morpholinoethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578510
N-(4-ethoxyphenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578523
N-(3,5-dimethoxyphenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578557
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578567
N-(2-ethoxyphenyl)-2-((1-(2-morpholinoethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578688
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578762
N-(2-ethoxyphenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
CID 7185460
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 7588018
N-(2-ethoxyphenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578524

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578490) is N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is FDTKXODSAKAIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-29-17-7-5-16(6-8-17)23-20(27)15-31-21-18-3-2-4-19(18)26(22(28)24-21)10-9-25-11-13-30-14-12-25/h5-8H,2-4,9-15H2,1H3,(H,23,27).
What are the key properties of N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).