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

C22H30N6O2S — CID 44716153

IUPAC(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)/t17?,19-,21+/m1/s1
InChIKeyGGVUMNRVZYUWIY-FMVHKLRBSA-N
MW442.59 g/mol
LogP1.53
Rot. Bonds9

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

(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716153) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716153
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCC(=O)NCCNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)/t17?,19-,21+/m1/s1
InChIKeyGGVUMNRVZYUWIY-FMVHKLRBSA-N
XLogP1.53
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716153) is (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CC(=O)NCCNC(=O)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is GGVUMNRVZYUWIY-FMVHKLRBSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16(29)23-8-9-24-22(30)21-14-27-10-7-17(21)11-19(27)13-28-12-18(25-26-28)15-31-20-5-3-2-4-6-20/h2-6,12,17,19,21H,7-11,13-15H2,1H3,(H,23,29)(H,24,30)/t17?,19-,21+/m1/s1.
What are the key properties of (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).