(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C16H20N4O2S — CID 97388192

IUPAC(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nnc(N2CCO[C@H]3[C@H](OCc4cccnc4)CC[C@@H]32)s1
InChIInChI=1S/C16H20N4O2S/c1-11-18-19-16(23-11)20-7-8-21-15-13(20)4-5-14(15)22-10-12-3-2-6-17-9-12/h2-3,6,9,13-15H,4-5,7-8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyVVJTZAJSUIIFDN-RRFJBIMHSA-N
MW332.43 g/mol
LogP2.19
Rot. Bonds4

About (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388192) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388192
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1nnc(N2CCO[C@H]3[C@H](OCc4cccnc4)CC[C@@H]32)s1
InChIInChI=1S/C16H20N4O2S/c1-11-18-19-16(23-11)20-7-8-21-15-13(20)4-5-14(15)22-10-12-3-2-6-17-9-12/h2-3,6,9,13-15H,4-5,7-8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyVVJTZAJSUIIFDN-RRFJBIMHSA-N
XLogP2.19
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-pyrimidin-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133144872
(4aS,7R,7aR)-4-(2-methoxyethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365562
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961
(4aR,7R,7aR)-4-(oxan-4-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788724
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(4aR,7R,7aR)-4-(2-phenylethyl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141358
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788327
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388089
(4aR,7S,7aS)-7-[(3-fluoro-2-pyridinyl)oxy]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124808771
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97365553

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388192) is (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1nnc(N2CCO[C@H]3[C@H](OCc4cccnc4)CC[C@@H]32)s1.
What is the InChIKey of (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VVJTZAJSUIIFDN-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-18-19-16(23-11)20-7-8-21-15-13(20)4-5-14(15)22-10-12-3-2-6-17-9-12/h2-3,6,9,13-15H,4-5,7-8,10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 332.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).