(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide

C21H31N5O3S2 — CID 124771864

IUPAC(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
SMILESC[C@@H]1CCCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
InChIInChI=1S/C21H31N5O3S2/c1-16-6-3-11-25(14-16)12-5-10-22-21(27)17-7-4-13-26(15-17)31(28,29)19-9-2-8-18-20(19)24-30-23-18/h2,8-9,16-17H,3-7,10-15H2,1H3,(H,22,27)/t16-,17+/m1/s1
InChIKeyFDTOURZIXDDJIL-SJORKVTESA-N
MW465.65 g/mol
LogP2.33
Rot. Bonds7

About (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 124771864) has the molecular formula C21H31N5O3S2 and a molecular weight of 465.65 g/mol. Its IUPAC name is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
PubChem CID124771864
Molecular FormulaC21H31N5O3S2
Molecular Weight465.65 g/mol
Exact Mass465.19
IUPAC Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
SMILESC[C@@H]1CCCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1
InChIInChI=1S/C21H31N5O3S2/c1-16-6-3-11-25(14-16)12-5-10-22-21(27)17-7-4-13-26(15-17)31(28,29)19-9-2-8-18-20(19)24-30-23-18/h2,8-9,16-17H,3-7,10-15H2,1H3,(H,22,27)/t16-,17+/m1/s1
InChIKeyFDTOURZIXDDJIL-SJORKVTESA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 52.33
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
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 20853494
(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-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-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 40921403
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide (CID 124771864) is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide is C[C@@H]1CCCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)C1.
What is the InChIKey of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?
The InChIKey is FDTOURZIXDDJIL-SJORKVTESA-N. The full InChI is InChI=1S/C21H31N5O3S2/c1-16-6-3-11-25(14-16)12-5-10-22-21(27)17-7-4-13-26(15-17)31(28,29)19-9-2-8-18-20(19)24-30-23-18/h2,8-9,16-17H,3-7,10-15H2,1H3,(H,22,27)/t16-,17+/m1/s1.
What are the key properties of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide?
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 124771864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).