(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one

C13H18N4O2S — CID 7298777

IUPAC(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC1(C)C[C@]2(C)OC(=O)[C@@H](Cc3cnc[nH]3)N2C(=S)N1
InChIInChI=1S/C13H18N4O2S/c1-12(2)6-13(3)17(11(20)16-12)9(10(18)19-13)4-8-5-14-7-15-8/h5,7,9H,4,6H2,1-3H3,(H,14,15)(H,16,20)/t9-,13+/m1/s1
InChIKeyYJUPZZNUIFNOHY-RNCFNFMXSA-N
MW294.38 g/mol
LogP0.95
Rot. Bonds2

About (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one

(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 7298777) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID7298777
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC1(C)C[C@]2(C)OC(=O)[C@@H](Cc3cnc[nH]3)N2C(=S)N1
InChIInChI=1S/C13H18N4O2S/c1-12(2)6-13(3)17(11(20)16-12)9(10(18)19-13)4-8-5-14-7-15-8/h5,7,9H,4,6H2,1-3H3,(H,14,15)(H,16,20)/t9-,13+/m1/s1
InChIKeyYJUPZZNUIFNOHY-RNCFNFMXSA-N
XLogP0.95
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one with MolForge

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Related Compounds

3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 5295501
(2S)-2-(1H-imidazol-5-ylmethyl)-6-methylmorpholin-3-one
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(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11087822
4-(1H-imidazol-5-ylmethyl)piperidine
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(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(5R)-3-cyclohexyl-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120613
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
3-(1H-imidazol-5-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
CID 74236705
1-ethyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11164099
N-(1H-imidazol-5-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 55109451
4-(1H-imidazol-5-ylmethyl)-1-propan-2-ylpiperidine;dihydrobromide
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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (CID 7298777) is (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.
What is the SMILES notation for (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is CC1(C)C[C@]2(C)OC(=O)[C@@H](Cc3cnc[nH]3)N2C(=S)N1.
What is the InChIKey of (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is YJUPZZNUIFNOHY-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-12(2)6-13(3)17(11(20)16-12)9(10(18)19-13)4-8-5-14-7-15-8/h5,7,9H,4,6H2,1-3H3,(H,14,15)(H,16,20)/t9-,13+/m1/s1.
What are the key properties of (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
(3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one has a molecular weight of 294.38 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 7298777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).