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

C15H19N7O2S — CID 11942779

IUPAC(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=O)c1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C15H19N7O2S/c16-13(23)12-8-22(20-19-12)6-10-5-9-1-3-21(10)7-11(9)14(24)18-15-17-2-4-25-15/h2,4,8-11H,1,3,5-7H2,(H2,16,23)(H,17,18,24)/t9-,10-,11+/m1/s1
InChIKeyXXPXUNIBTXNFER-MXWKQRLJSA-N
MW361.43 g/mol
LogP0.18
Rot. Bonds5

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

(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942779) has the molecular formula C15H19N7O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942779
Molecular FormulaC15H19N7O2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Name(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=O)c1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1
InChIInChI=1S/C15H19N7O2S/c16-13(23)12-8-22(20-19-12)6-10-5-9-1-3-21(10)7-11(9)14(24)18-15-17-2-4-25-15/h2,4,8-11H,1,3,5-7H2,(H2,16,23)(H,17,18,24)/t9-,10-,11+/m1/s1
InChIKeyXXPXUNIBTXNFER-MXWKQRLJSA-N
XLogP0.18
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4R,6R)-6-[(4-carbamoyltriazol-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,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,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
(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
(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
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148602
(3R,4R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942131
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (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) is (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is NC(=O)c1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)Nc2nccs2)nn1.
What is the InChIKey of (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is XXPXUNIBTXNFER-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H19N7O2S/c16-13(23)12-8-22(20-19-12)6-10-5-9-1-3-21(10)7-11(9)14(24)18-15-17-2-4-25-15/h2,4,8-11H,1,3,5-7H2,(H2,16,23)(H,17,18,24)/t9-,10-,11+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[(4-carbamoyltriazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).