(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C16H22N6O2S — CID 11942155

IUPAC(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C16H22N6O2S/c23-5-2-12-8-22(20-19-12)9-13-7-11-1-4-21(13)10-14(11)15(24)18-16-17-3-6-25-16/h3,6,8,11,13-14,23H,1-2,4-5,7,9-10H2,(H,17,18,24)/t11-,13+,14-/m0/s1
InChIKeySFPGEGRAOLONHQ-YUTCNCBUSA-N
MW362.46 g/mol
LogP0.62
Rot. Bonds6

About (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942155) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942155
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C16H22N6O2S/c23-5-2-12-8-22(20-19-12)9-13-7-11-1-4-21(13)10-14(11)15(24)18-16-17-3-6-25-16/h3,6,8,11,13-14,23H,1-2,4-5,7,9-10H2,(H,17,18,24)/t11-,13+,14-/m0/s1
InChIKeySFPGEGRAOLONHQ-YUTCNCBUSA-N
XLogP0.62
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Related Compounds

(3R,4R,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942153
(3R,4S,6R)-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942185
6-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148630
(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942779
(3R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 45360449
(3R,4S,6R)-6-[(4-acetyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942795
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
(3S,4S,6R)-6-[[4-(cyclopenten-1-yl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163159519
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941879
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942155) is (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(Nc1nccs1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SFPGEGRAOLONHQ-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H22N6O2S/c23-5-2-12-8-22(20-19-12)9-13-7-11-1-4-21(13)10-14(11)15(24)18-16-17-3-6-25-16/h3,6,8,11,13-14,23H,1-2,4-5,7,9-10H2,(H,17,18,24)/t11-,13+,14-/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).