2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole

C19H21F2N3S — CID 56894537

IUPAC2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
SMILESFc1cc(F)cc([C@@H]2CN(Cc3nccs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C19H21F2N3S/c20-14-7-13(8-15(21)9-14)16-10-24(11-17-22-3-6-25-17)18-12-1-4-23(5-2-12)19(16)18/h3,6-9,12,16,18-19H,1-2,4-5,10-11H2/t16-,18+,19+/m0/s1
InChIKeyNFXZGRKXPZVVHX-QXAKKESOSA-N
MW361.46 g/mol
LogP3.48
Rot. Bonds3

About 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole

2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole (PubChem CID 56894537) has the molecular formula C19H21F2N3S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
PubChem CID56894537
Molecular FormulaC19H21F2N3S
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC Name2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
SMILESFc1cc(F)cc([C@@H]2CN(Cc3nccs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C19H21F2N3S/c20-14-7-13(8-15(21)9-14)16-10-24(11-17-22-3-6-25-17)18-12-1-4-23(5-2-12)19(16)18/h3,6-9,12,16,18-19H,1-2,4-5,10-11H2/t16-,18+,19+/m0/s1
InChIKeyNFXZGRKXPZVVHX-QXAKKESOSA-N
XLogP3.48
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole (CID 56894537) is 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole is Fc1cc(F)cc([C@@H]2CN(Cc3nccs3)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The InChIKey is NFXZGRKXPZVVHX-QXAKKESOSA-N. The full InChI is InChI=1S/C19H21F2N3S/c20-14-7-13(8-15(21)9-14)16-10-24(11-17-22-3-6-25-17)18-12-1-4-23(5-2-12)19(16)18/h3,6-9,12,16,18-19H,1-2,4-5,10-11H2/t16-,18+,19+/m0/s1.
What are the key properties of 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole has a molecular weight of 361.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 56894537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).