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

C18H19N5O3S2 — CID 40921403

IUPAC(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C18H19N5O3S2/c24-18(20-11-13-6-8-19-9-7-13)14-3-2-10-23(12-14)28(25,26)16-5-1-4-15-17(16)22-27-21-15/h1,4-9,14H,2-3,10-12H2,(H,20,24)/t14-/m1/s1
InChIKeyXWVUNPXIRZBMQR-CQSZACIVSA-N
MW417.52 g/mol
LogP1.80
Rot. Bonds5

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

(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 40921403) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID40921403
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C18H19N5O3S2/c24-18(20-11-13-6-8-19-9-7-13)14-3-2-10-23(12-14)28(25,26)16-5-1-4-15-17(16)22-27-21-15/h1,4-9,14H,2-3,10-12H2,(H,20,24)/t14-/m1/s1
InChIKeyXWVUNPXIRZBMQR-CQSZACIVSA-N
XLogP1.80
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
(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
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
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-[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
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42649250
(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-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(2R)-2-[[(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 96565113
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-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (CID 40921403) is (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccncc1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is XWVUNPXIRZBMQR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c24-18(20-11-13-6-8-19-9-7-13)14-3-2-10-23(12-14)28(25,26)16-5-1-4-15-17(16)22-27-21-15/h1,4-9,14H,2-3,10-12H2,(H,20,24)/t14-/m1/s1.
What are the key properties of (3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 1.80, 5 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-(pyridin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 40921403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).