1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C18H23N5O4S2 — CID 42569353

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCC(=O)N1CCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O4S2/c24-16(22-8-1-2-9-22)12-19-18(25)13-6-10-23(11-7-13)29(26,27)15-5-3-4-14-17(15)21-28-20-14/h3-5,13H,1-2,6-12H2,(H,19,25)
InChIKeyUOZDVASJOUSCFZ-UHFFFAOYSA-N
MW437.55 g/mol
LogP0.83
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 42569353) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID42569353
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCC(=O)N1CCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O4S2/c24-16(22-8-1-2-9-22)12-19-18(25)13-6-10-23(11-7-13)29(26,27)15-5-3-4-14-17(15)21-28-20-14/h3-5,13H,1-2,6-12H2,(H,19,25)
InChIKeyUOZDVASJOUSCFZ-UHFFFAOYSA-N
XLogP0.83
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 20853494
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
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
(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-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
(2R)-2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 98206886
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 15990871
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 20853457

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 42569353) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is O=C(NCC(=O)N1CCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is UOZDVASJOUSCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c24-16(22-8-1-2-9-22)12-19-18(25)13-6-10-23(11-7-13)29(26,27)15-5-3-4-14-17(15)21-28-20-14/h3-5,13H,1-2,6-12H2,(H,19,25).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 42569353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).