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

C21H31N5O3S2 — CID 20853494

IUPACN-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C21H31N5O3S2/c27-21(22-11-6-14-25-12-3-1-2-4-13-25)17-9-15-26(16-10-17)31(28,29)19-8-5-7-18-20(19)24-30-23-18/h5,7-8,17H,1-4,6,9-16H2,(H,22,27)
InChIKeyOSZKSJJQNZKLMN-UHFFFAOYSA-N
MW465.65 g/mol
LogP2.47
Rot. Bonds7

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

N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 20853494) has the molecular formula C21H31N5O3S2 and a molecular weight of 465.65 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
PubChem CID20853494
Molecular FormulaC21H31N5O3S2
Molecular Weight465.65 g/mol
Exact Mass465.19
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C21H31N5O3S2/c27-21(22-11-6-14-25-12-3-1-2-4-13-25)17-9-15-26(16-10-17)31(28,29)19-8-5-7-18-20(19)24-30-23-18/h5,7-8,17H,1-4,6,9-16H2,(H,22,27)
InChIKeyOSZKSJJQNZKLMN-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 124771864
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
(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-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42571069
(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 98206886
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42649250
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 20853462

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide (CID 20853494) is N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide is O=C(NCCCN1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is OSZKSJJQNZKLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S2/c27-21(22-11-6-14-25-12-3-1-2-4-13-25)17-9-15-26(16-10-17)31(28,29)19-8-5-7-18-20(19)24-30-23-18/h5,7-8,17H,1-4,6,9-16H2,(H,22,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 20853494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).