(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C13H22N4O2S2 — CID 133121090

IUPAC(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1nccs1)C2
InChIInChI=1S/C13H22N4O2S2/c1-15(2)21(18,19)17-8-11-3-4-12(9-17)16(7-11)10-13-14-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZMXCCVGLPJNQIL-RYUDHWBXSA-N
MW330.48 g/mol
LogP0.85
Rot. Bonds4

About (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133121090) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133121090
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1nccs1)C2
InChIInChI=1S/C13H22N4O2S2/c1-15(2)21(18,19)17-8-11-3-4-12(9-17)16(7-11)10-13-14-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZMXCCVGLPJNQIL-RYUDHWBXSA-N
XLogP0.85
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97372628
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
CID 97377274
3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 72153134
2-(1,4-Diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole
CID 11736220
4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65790571
3-(aminomethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65790768
3-(ethylaminomethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65790966
3-(propylaminomethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65791918
3-(methylaminomethyl)-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65793065
3-[(cyclopropylamino)methyl]-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65793066
3-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-ylmethyl)piperidine-1-sulfonamide
CID 65793073
3-(aminomethyl)-N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-sulfonamide
CID 65823482

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133121090) is (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1nccs1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is ZMXCCVGLPJNQIL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-15(2)21(18,19)17-8-11-3-4-12(9-17)16(7-11)10-13-14-5-6-20-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 330.48 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).