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

C21H25N3O3S — CID 41428431

IUPACN-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCC3)c1
InChIInChI=1S/C21H25N3O3S/c1-14-5-2-6-15(11-14)22-19(25)13-28-20-17-8-3-9-18(17)24(21(26)23-20)12-16-7-4-10-27-16/h2,5-6,11,16H,3-4,7-10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyCVDZUOTWQGEQDE-MRXNPFEDSA-N
MW399.52 g/mol
LogP2.95
Rot. Bonds6

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

N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 41428431) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID41428431
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCC3)c1
InChIInChI=1S/C21H25N3O3S/c1-14-5-2-6-15(11-14)22-19(25)13-28-20-17-8-3-9-18(17)24(21(26)23-20)12-16-7-4-10-27-16/h2,5-6,11,16H,3-4,7-10,12-13H2,1H3,(H,22,25)/t16-/m1/s1
InChIKeyCVDZUOTWQGEQDE-MRXNPFEDSA-N
XLogP2.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
CID 7588059
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587863
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-fluorophenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587845
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7390958
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762
4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
N-(3-methylphenyl)-2-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717507

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nc(=O)n(C[C@H]3CCCO3)c3c2CCC3)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is CVDZUOTWQGEQDE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-5-2-6-15(11-14)22-19(25)13-28-20-17-8-3-9-18(17)24(21(26)23-20)12-16-7-4-10-27-16/h2,5-6,11,16H,3-4,7-10,12-13H2,1H3,(H,22,25)/t16-/m1/s1.
What are the key properties of N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41428431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).