1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine

C18H23N5O3S2 — CID 26409343

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H23N5O3S2/c1-22(10-13-5-6-16-17(8-13)21-27-20-16)11-14-9-19-18(28(2,24)25)23(14)12-15-4-3-7-26-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyOFSWZXFHWMOPQB-HNNXBMFYSA-N
MW421.55 g/mol
LogP2.10
Rot. Bonds7

About 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine

1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine (PubChem CID 26409343) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
PubChem CID26409343
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine
SMILESCN(Cc1ccc2nsnc2c1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C18H23N5O3S2/c1-22(10-13-5-6-16-17(8-13)21-27-20-16)11-14-9-19-18(28(2,24)25)23(14)12-15-4-3-7-26-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyOFSWZXFHWMOPQB-HNNXBMFYSA-N
XLogP2.10
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
CID 45221043
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 26399431
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-pyridin-2-ylethanamine
CID 28849513
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99937943
5-[[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99937942
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 42591240
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine (CID 26409343) is 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine is CN(Cc1ccc2nsnc2c1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine?
The InChIKey is OFSWZXFHWMOPQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-22(10-13-5-6-16-17(8-13)21-27-20-16)11-14-9-19-18(28(2,24)25)23(14)12-15-4-3-7-26-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine?
1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine has a molecular weight of 421.55 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 26409343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).