4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine

C16H26N4OS — CID 124911160

IUPAC4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
SMILESc1snnc1CN1C[C@@H]2CCC[C@H](CN3CCOCC3)[C@@H]2C1
InChIInChI=1S/C16H26N4OS/c1-2-13(8-19-4-6-21-7-5-19)16-11-20(9-14(16)3-1)10-15-12-22-18-17-15/h12-14,16H,1-11H2/t13-,14+,16+/m1/s1
InChIKeyJKOLFMFWOBEROS-YCPHGPKFSA-N
MW322.48 g/mol
LogP1.72
Rot. Bonds4

About 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine

4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine (PubChem CID 124911160) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
PubChem CID124911160
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
SMILESc1snnc1CN1C[C@@H]2CCC[C@H](CN3CCOCC3)[C@@H]2C1
InChIInChI=1S/C16H26N4OS/c1-2-13(8-19-4-6-21-7-5-19)16-11-20(9-14(16)3-1)10-15-12-22-18-17-15/h12-14,16H,1-11H2/t13-,14+,16+/m1/s1
InChIKeyJKOLFMFWOBEROS-YCPHGPKFSA-N
XLogP1.72
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The IUPAC name of 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine (CID 124911160) is 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine is c1snnc1CN1C[C@@H]2CCC[C@H](CN3CCOCC3)[C@@H]2C1.
What is the InChIKey of 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
The InChIKey is JKOLFMFWOBEROS-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-2-13(8-19-4-6-21-7-5-19)16-11-20(9-14(16)3-1)10-15-12-22-18-17-15/h12-14,16H,1-11H2/t13-,14+,16+/m1/s1.
What are the key properties of 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine?
4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine has a molecular weight of 322.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine is sourced from PubChem (CID 124911160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).