(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

C19H24N6OS — CID 163159519

IUPAC(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
SMILESO=C(Nc1nccs1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1
InChIInChI=1S/C19H24N6OS/c26-18(21-19-20-6-8-27-19)16-11-24-7-5-14(16)9-15(24)10-25-12-17(22-23-25)13-3-1-2-4-13/h3,6,8,12,14-16H,1-2,4-5,7,9-11H2,(H,20,21,26)/t14-,15+,16+/m0/s1
InChIKeyQLROOMIQQJMZOG-ARFHVFGLSA-N
MW384.51 g/mol
LogP2.65
Rot. Bonds5

About (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

(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 (PubChem CID 163159519) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163159519
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name(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
SMILESO=C(Nc1nccs1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1
InChIInChI=1S/C19H24N6OS/c26-18(21-19-20-6-8-27-19)16-11-24-7-5-14(16)9-15(24)10-25-12-17(22-23-25)13-3-1-2-4-13/h3,6,8,12,14-16H,1-2,4-5,7,9-11H2,(H,20,21,26)/t14-,15+,16+/m0/s1
InChIKeyQLROOMIQQJMZOG-ARFHVFGLSA-N
XLogP2.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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,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-(4-phenylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163161394
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
(3R,4R,6R)-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942593
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942932

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1nccs1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2=CCCC2)nn1.
What is the InChIKey of (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?
The InChIKey is QLROOMIQQJMZOG-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H24N6OS/c26-18(21-19-20-6-8-27-19)16-11-24-7-5-14(16)9-15(24)10-25-12-17(22-23-25)13-3-1-2-4-13/h3,6,8,12,14-16H,1-2,4-5,7,9-11H2,(H,20,21,26)/t14-,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163159519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).