(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C21H32ClN3OS2 — CID 59957967

IUPAC(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)N(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H32ClN3OS2/c1-24-17-6-7-19(24)20(18(14-17)15-2-4-16(22)5-3-15)21(26)25(11-13-28)10-8-23-9-12-27/h2-5,17-20,23,27-28H,6-14H2,1H3/t17?,18-,19?,20+/m1/s1
InChIKeyXKESPKOFKXKWBM-NBDWZHNGSA-N
MW442.09 g/mol
LogP3.18
Rot. Bonds9

About (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 59957967) has the molecular formula C21H32ClN3OS2 and a molecular weight of 442.09 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID59957967
Molecular FormulaC21H32ClN3OS2
Molecular Weight442.09 g/mol
Exact Mass441.17
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)N(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C21H32ClN3OS2/c1-24-17-6-7-19(24)20(18(14-17)15-2-4-16(22)5-3-15)21(26)25(11-13-28)10-8-23-9-12-27/h2-5,17-20,23,27-28H,6-14H2,1H3/t17?,18-,19?,20+/m1/s1
InChIKeyXKESPKOFKXKWBM-NBDWZHNGSA-N
XLogP3.18
TPSA35.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.09
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 59957969
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
[2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]-1-sulfanylethyl] 2,2,2-trifluoroacetate
CID 142648898
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
2-[2-[[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 12991656
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
CID 10015643
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
(1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 16747876
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 71093939

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 59957967) is (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1[C@@H](C(=O)N(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is XKESPKOFKXKWBM-NBDWZHNGSA-N. The full InChI is InChI=1S/C21H32ClN3OS2/c1-24-17-6-7-19(24)20(18(14-17)15-2-4-16(22)5-3-15)21(26)25(11-13-28)10-8-23-9-12-27/h2-5,17-20,23,27-28H,6-14H2,1H3/t17?,18-,19?,20+/m1/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
(2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 442.09 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-8-methyl-N-(2-sulfanylethyl)-N-[2-(2-sulfanylethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 59957967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).