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

C16H19FN4OS — CID 97477903

IUPAC(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1
InChIInChI=1S/C16H19FN4OS/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16/h5-6,9,11,13-14H,2-4,7-8H2,1H3/t11-,13-,14+/m1/s1
InChIKeyLXJLTWRCGGQMOB-BNOWGMLFSA-N
MW334.42 g/mol
LogP2.46
Rot. Bonds3

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

(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97477903) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97477903
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1
InChIInChI=1S/C16H19FN4OS/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16/h5-6,9,11,13-14H,2-4,7-8H2,1H3/t11-,13-,14+/m1/s1
InChIKeyLXJLTWRCGGQMOB-BNOWGMLFSA-N
XLogP2.46
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97477903) is (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1csc(C[C@@H]2OC[C@H]3CN(c4ncc(F)cn4)CC[C@H]32)n1.
What is the InChIKey of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is LXJLTWRCGGQMOB-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-10-9-23-15(20-10)4-14-13-2-3-21(7-11(13)8-22-14)16-18-5-12(17)6-19-16/h5-6,9,11,13-14H,2-4,7-8H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 334.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).