N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C22H27N3O3S — CID 18587863

IUPACN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(CC3CCCO3)c3c2CCC3)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-7-9-16(10-8-15)12-23-20(26)14-29-21-18-5-2-6-19(18)25(22(27)24-21)13-17-4-3-11-28-17/h7-10,17H,2-6,11-14H2,1H3,(H,23,26)
InChIKeyDZTIQIKINYBHCL-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.63
Rot. Bonds7

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

N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18587863) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18587863
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(CC3CCCO3)c3c2CCC3)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-7-9-16(10-8-15)12-23-20(26)14-29-21-18-5-2-6-19(18)25(22(27)24-21)13-17-4-3-11-28-17/h7-10,17H,2-6,11-14H2,1H3,(H,23,26)
InChIKeyDZTIQIKINYBHCL-UHFFFAOYSA-N
XLogP2.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587845
N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587844
N-[(3-methoxyphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587865
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7192093
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-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677676
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428544
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41428571

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18587863) is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nc(=O)n(CC3CCCO3)c3c2CCC3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is DZTIQIKINYBHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-7-9-16(10-8-15)12-23-20(26)14-29-21-18-5-2-6-19(18)25(22(27)24-21)13-17-4-3-11-28-17/h7-10,17H,2-6,11-14H2,1H3,(H,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18587863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).