3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide

C17H31N5O2S — CID 129324449

IUPAC3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide
SMILESCCn1ccnc1CN(CCCS(=O)(=O)NC)[C@@H]1CC12CCNCC2
InChIInChI=1S/C17H31N5O2S/c1-3-21-11-9-20-16(21)14-22(10-4-12-25(23,24)18-2)15-13-17(15)5-7-19-8-6-17/h9,11,15,18-19H,3-8,10,12-14H2,1-2H3/t15-/m1/s1
InChIKeyMWYZCMJPFJKTQF-OAHLLOKOSA-N
MW369.54 g/mol
LogP0.79
Rot. Bonds9

About 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide

3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide (PubChem CID 129324449) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide
PubChem CID129324449
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide
SMILESCCn1ccnc1CN(CCCS(=O)(=O)NC)[C@@H]1CC12CCNCC2
InChIInChI=1S/C17H31N5O2S/c1-3-21-11-9-20-16(21)14-22(10-4-12-25(23,24)18-2)15-13-17(15)5-7-19-8-6-17/h9,11,15,18-19H,3-8,10,12-14H2,1-2H3/t15-/m1/s1
InChIKeyMWYZCMJPFJKTQF-OAHLLOKOSA-N
XLogP0.79
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[6-azaspiro[2.5]octan-2-yl-[(1-ethylimidazol-2-yl)methyl]amino]-2,2-dimethylbutanoate;hydrochloride
CID 120845299
N-[2-(2,2-difluoroethoxy)ethyl]-N-[(1-ethylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120967087
3-[[(2S)-6-azaspiro[2.5]octan-2-yl]-(thiophen-3-ylmethyl)amino]-N-methylpropane-1-sulfonamide
CID 129325122
N-[2-[6-azaspiro[2.5]octan-2-yl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]ethanesulfonamide;hydrochloride
CID 154753859
N-[(1-ethylimidazol-2-yl)methyl]-N-[2-(oxolan-3-yl)ethyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845295
N-[(1-ethylimidazol-2-yl)methyl]-N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 128995326
N-[(1-ethylimidazol-2-yl)methyl]-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845311
N-[(1-ethylimidazol-2-yl)methyl]-N-[2-(4-fluorophenyl)propyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845305
N-[(1-ethylimidazol-2-yl)methyl]-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845313
N-[(1-ethylimidazol-2-yl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 167822778
N-[(1-ethylimidazol-2-yl)methyl]-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845310
(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
CID 129352549

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide (CID 129324449) is 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide is CCn1ccnc1CN(CCCS(=O)(=O)NC)[C@@H]1CC12CCNCC2.
What is the InChIKey of 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide?
The InChIKey is MWYZCMJPFJKTQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-3-21-11-9-20-16(21)14-22(10-4-12-25(23,24)18-2)15-13-17(15)5-7-19-8-6-17/h9,11,15,18-19H,3-8,10,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide?
3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide has a molecular weight of 369.54 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-6-azaspiro[2.5]octan-2-yl]-[(1-ethylimidazol-2-yl)methyl]amino]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 129324449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).