(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C16H25N3O2S — CID 97378990

IUPAC(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESc1csc(CN2CC[C@H]3CO[C@H](CN4CCOCC4)[C@H]3C2)n1
InChIInChI=1S/C16H25N3O2S/c1-3-19(11-16-17-2-8-22-16)9-14-13(1)12-21-15(14)10-18-4-6-20-7-5-18/h2,8,13-15H,1,3-7,9-12H2/t13-,14-,15+/m0/s1
InChIKeyYKHLMYUBVXAMSM-SOUVJXGZSA-N
MW323.46 g/mol
LogP1.31
Rot. Bonds4

About (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97378990) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97378990
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESc1csc(CN2CC[C@H]3CO[C@H](CN4CCOCC4)[C@H]3C2)n1
InChIInChI=1S/C16H25N3O2S/c1-3-19(11-16-17-2-8-22-16)9-14-13(1)12-21-15(14)10-18-4-6-20-7-5-18/h2,8,13-15H,1,3-7,9-12H2/t13-,14-,15+/m0/s1
InChIKeyYKHLMYUBVXAMSM-SOUVJXGZSA-N
XLogP1.31
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97378990) is (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is c1csc(CN2CC[C@H]3CO[C@H](CN4CCOCC4)[C@H]3C2)n1.
What is the InChIKey of (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is YKHLMYUBVXAMSM-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-19(11-16-17-2-8-22-16)9-14-13(1)12-21-15(14)10-18-4-6-20-7-5-18/h2,8,13-15H,1,3-7,9-12H2/t13-,14-,15+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 323.46 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-(morpholin-4-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97378990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).