2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C18H22N4OS2 — CID 155541081

IUPAC2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESO=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C18H22N4OS2/c23-18(12-25-17-3-1-2-6-19-17)22-8-14-4-5-16(22)10-21(7-14)9-15-11-24-13-20-15/h1-3,6,11,13-14,16H,4-5,7-10,12H2/t14-,16+/m1/s1
InChIKeyBRSOUXTWQPRFDQ-ZBFHGGJFSA-N
MW374.54 g/mol
LogP2.75
Rot. Bonds5

About 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 155541081) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID155541081
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESO=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C18H22N4OS2/c23-18(12-25-17-3-1-2-6-19-17)22-8-14-4-5-16(22)10-21(7-14)9-15-11-24-13-20-15/h1-3,6,11,13-14,16H,4-5,7-10,12H2/t14-,16+/m1/s1
InChIKeyBRSOUXTWQPRFDQ-ZBFHGGJFSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone 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 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 155541081) is 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is O=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is BRSOUXTWQPRFDQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H22N4OS2/c23-18(12-25-17-3-1-2-6-19-17)22-8-14-4-5-16(22)10-21(7-14)9-15-11-24-13-20-15/h1-3,6,11,13-14,16H,4-5,7-10,12H2/t14-,16+/m1/s1.
What are the key properties of 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 374.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylsulfanyl-1-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 155541081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).