(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide

C15H20N4O4S2 — CID 40502137

IUPAC(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C15H20N4O4S2/c1-23-9-7-16-15(20)11-4-3-8-19(10-11)25(21,22)13-6-2-5-12-14(13)18-24-17-12/h2,5-6,11H,3-4,7-10H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyORBAJRTZBJRABW-LLVKDONJSA-N
MW384.48 g/mol
LogP0.85
Rot. Bonds6

About (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 40502137) has the molecular formula C15H20N4O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID40502137
Molecular FormulaC15H20N4O4S2
Molecular Weight384.48 g/mol
Exact Mass384.09
IUPAC Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C15H20N4O4S2/c1-23-9-7-16-15(20)11-4-3-8-19(10-11)25(21,22)13-6-2-5-12-14(13)18-24-17-12/h2,5-6,11H,3-4,7-10H2,1H3,(H,16,20)/t11-/m1/s1
InChIKeyORBAJRTZBJRABW-LLVKDONJSA-N
XLogP0.85
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42571069
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42649250
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 124771864
(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-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 40921403
methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 42569004
methyl 2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 71949794
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 3241185

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 40502137) is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is ORBAJRTZBJRABW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O4S2/c1-23-9-7-16-15(20)11-4-3-8-19(10-11)25(21,22)13-6-2-5-12-14(13)18-24-17-12/h2,5-6,11H,3-4,7-10H2,1H3,(H,16,20)/t11-/m1/s1.
What are the key properties of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 40502137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).