(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H20N4O2S — CID 98815856

IUPAC(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(OC[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C16H20N4O2S/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2/t12-,13-,15-/m0/s1
InChIKeyZDJMKGOAQFNDOR-YDHLFZDLSA-N
MW332.43 g/mol
LogP1.99
Rot. Bonds5

About (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 98815856) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID98815856
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESc1cnc(OC[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1
InChIInChI=1S/C16H20N4O2S/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2/t12-,13-,15-/m0/s1
InChIKeyZDJMKGOAQFNDOR-YDHLFZDLSA-N
XLogP1.99
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460043
(2R,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124783256
7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155847749
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 131639906
N-[[(3S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 155900748
(3R,5R)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371682
(3S,5R)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371683
(3R,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371684
(3S,5S)-N-pyrimidin-2-yl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371685
(4aS,7R,7aR)-4-[(3-methylimidazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403559
(3R,3aS,7aR)-N-methyl-N-(pyrimidin-5-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460521
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine
CID 97461801

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 98815856) is (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is c1cnc(OC[C@@H]2CC[C@H]3[C@H]2OCCN3Cc2nccs2)nc1.
What is the InChIKey of (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is ZDJMKGOAQFNDOR-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-18-16(19-5-1)22-11-12-2-3-13-15(12)21-8-7-20(13)10-14-17-6-9-23-14/h1,4-6,9,12-13,15H,2-3,7-8,10-11H2/t12-,13-,15-/m0/s1.
What are the key properties of (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 332.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aS)-7-(pyrimidin-2-yloxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 98815856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).