4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C18H26N4O2S2 — CID 92501464

IUPAC4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESC[C@H]1CCCN(CC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C18H26N4O2S2/c1-14-4-3-9-21(12-14)13-15-7-10-22(11-8-15)26(23,24)17-6-2-5-16-18(17)20-25-19-16/h2,5-6,14-15H,3-4,7-13H2,1H3/t14-/m0/s1
InChIKeyBAPXTDOFXQCGCQ-AWEZNQCLSA-N
MW394.57 g/mol
LogP2.82
Rot. Bonds4

About 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 92501464) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID92501464
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESC[C@H]1CCCN(CC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1
InChIInChI=1S/C18H26N4O2S2/c1-14-4-3-9-21(12-14)13-15-7-10-22(11-8-15)26(23,24)17-6-2-5-16-18(17)20-25-19-16/h2,5-6,14-15H,3-4,7-13H2,1H3/t14-/m0/s1
InChIKeyBAPXTDOFXQCGCQ-AWEZNQCLSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole with MolForge

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Related Compounds

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 124771864
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
(3R)-3-methyl-1-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 92865689
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 92501464) is 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is C[C@H]1CCCN(CC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1.
What is the InChIKey of 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is BAPXTDOFXQCGCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-14-4-3-9-21(12-14)13-15-7-10-22(11-8-15)26(23,24)17-6-2-5-16-18(17)20-25-19-16/h2,5-6,14-15H,3-4,7-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 394.57 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 92501464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).