(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C21H28N5OS+ — CID 11942642

IUPAC(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C21H27N5OS/c27-21(22-16-6-7-16)20-13-25-9-8-15(20)10-18(25)12-26-11-17(23-24-26)14-28-19-4-2-1-3-5-19/h1-5,11,15-16,18,20H,6-10,12-14H2,(H,22,27)/p+1/t15-,18-,20+/m1/s1
InChIKeySWJHBZOUQXDTLB-ZTNFWEORSA-O
MW398.56 g/mol
LogP1.14
Rot. Bonds7

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

(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942642) has the molecular formula C21H28N5OS+ and a molecular weight of 398.56 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942642
Molecular FormulaC21H28N5OS+
Molecular Weight398.56 g/mol
Exact Mass398.20
IUPAC Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C21H27N5OS/c27-21(22-16-6-7-16)20-13-25-9-8-15(20)10-18(25)12-26-11-17(23-24-26)14-28-19-4-2-1-3-5-19/h1-5,11,15-16,18,20H,6-10,12-14H2,(H,22,27)/p+1/t15-,18-,20+/m1/s1
InChIKeySWJHBZOUQXDTLB-ZTNFWEORSA-O
XLogP1.14
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942460
(3R,4R,6R)-N-cyclopropyl-6-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942230
N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148858
(3R,4S,6R)-6-[(4-tert-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942220
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R,4R,6R)-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]methanone
CID 11939819
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942646
(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942395
(3R,4S,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-phenyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942128
(3R,4S,6R)-N-benzyl-6-[[4-(cyclohexylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942038
(3R,4S,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11941886
(3R,4R,6R)-N-cyclohexyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942386
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide
CID 11942256

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942642) is (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CC1)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SWJHBZOUQXDTLB-ZTNFWEORSA-O. The full InChI is InChI=1S/C21H27N5OS/c27-21(22-16-6-7-16)20-13-25-9-8-15(20)10-18(25)12-26-11-17(23-24-26)14-28-19-4-2-1-3-5-19/h1-5,11,15-16,18,20H,6-10,12-14H2,(H,22,27)/p+1/t15-,18-,20+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).