[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

C19H26N4O3S2 — CID 124771846

IUPAC[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
InChIInChI=1S/C19H26N4O3S2/c1-13-9-14(2)11-22(10-13)19(24)15-5-4-8-23(12-15)28(25,26)17-7-3-6-16-18(17)21-27-20-16/h3,6-7,13-15H,4-5,8-12H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyDHKFYVYFCSIVNB-KFWWJZLASA-N
MW422.58 g/mol
LogP2.60
Rot. Bonds3

About [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 124771846) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID124771846
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
InChIInChI=1S/C19H26N4O3S2/c1-13-9-14(2)11-22(10-13)19(24)15-5-4-8-23(12-15)28(25,26)17-7-3-6-16-18(17)21-27-20-16/h3,6-7,13-15H,4-5,8-12H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyDHKFYVYFCSIVNB-KFWWJZLASA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 15994845
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 40961682
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzyl-N-methylpiperidine-3-carboxamide
CID 40947318
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
(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)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42571069
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 96565113

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (CID 124771846) is [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1.
What is the InChIKey of [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is DHKFYVYFCSIVNB-KFWWJZLASA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-13-9-14(2)11-22(10-13)19(24)15-5-4-8-23(12-15)28(25,26)17-7-3-6-16-18(17)21-27-20-16/h3,6-7,13-15H,4-5,8-12H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 422.58 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 124771846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).