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

C22H35ClN4OS2 — CID 59957969

IUPAC(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)NCC(CNCCS)NCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H35ClN4OS2/c1-27-18-6-7-20(27)21(19(12-18)15-2-4-16(23)5-3-15)22(28)26-14-17(25-9-11-30)13-24-8-10-29/h2-5,17-21,24-25,29-30H,6-14H2,1H3,(H,26,28)/t17?,18?,19-,20?,21+/m1/s1
InChIKeyFYVGBBOHMANXLS-OFQZUOMCSA-N
MW471.14 g/mol
LogP2.43
Rot. Bonds11

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

(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 59957969) has the molecular formula C22H35ClN4OS2 and a molecular weight of 471.14 g/mol. Its IUPAC name is (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID59957969
Molecular FormulaC22H35ClN4OS2
Molecular Weight471.14 g/mol
Exact Mass470.19
IUPAC Name(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1[C@@H](C(=O)NCC(CNCCS)NCCS)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H35ClN4OS2/c1-27-18-6-7-20(27)21(19(12-18)15-2-4-16(23)5-3-15)22(28)26-14-17(25-9-11-30)13-24-8-10-29/h2-5,17-21,24-25,29-30H,6-14H2,1H3,(H,26,28)/t17?,18?,19-,20?,21+/m1/s1
InChIKeyFYVGBBOHMANXLS-OFQZUOMCSA-N
XLogP2.43
TPSA56.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.14
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(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
(2R,3S)-N-(2-fluoroethyl)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 91125588
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-[[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
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
(2S,3S)-N-(6-bromo-3-pyridinyl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 50917780
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 59957969) is (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1[C@@H](C(=O)NCC(CNCCS)NCCS)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is FYVGBBOHMANXLS-OFQZUOMCSA-N. The full InChI is InChI=1S/C22H35ClN4OS2/c1-27-18-6-7-20(27)21(19(12-18)15-2-4-16(23)5-3-15)22(28)26-14-17(25-9-11-30)13-24-8-10-29/h2-5,17-21,24-25,29-30H,6-14H2,1H3,(H,26,28)/t17?,18?,19-,20?,21+/m1/s1.
What are the key properties of (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
(2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 471.14 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2,3-bis(2-sulfanylethylamino)propyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 59957969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).