[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone

C21H29N5O3S2 — CID 15994845

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H29N5O3S2/c27-21(25-13-11-24(12-14-25)17-6-1-2-7-17)16-5-4-10-26(15-16)31(28,29)19-9-3-8-18-20(19)23-30-22-18/h3,8-9,16-17H,1-2,4-7,10-15H2
InChIKeyVQLKLSPAVPNYLB-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.18
Rot. Bonds4

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone (PubChem CID 15994845) has the molecular formula C21H29N5O3S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
PubChem CID15994845
Molecular FormulaC21H29N5O3S2
Molecular Weight463.63 g/mol
Exact Mass463.17
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C21H29N5O3S2/c27-21(25-13-11-24(12-14-25)17-6-1-2-7-17)16-5-4-10-26(15-16)31(28,29)19-9-3-8-18-20(19)23-30-22-18/h3,8-9,16-17H,1-2,4-7,10-15H2
InChIKeyVQLKLSPAVPNYLB-UHFFFAOYSA-N
XLogP2.18
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 45177143
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 40961682
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
(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-benzyl-N-methylpiperidine-3-carboxamide
CID 40947318
(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)piperidin-3-amine
CID 102977572
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone (CID 15994845) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone is O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
The InChIKey is VQLKLSPAVPNYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S2/c27-21(25-13-11-24(12-14-25)17-6-1-2-7-17)16-5-4-10-26(15-16)31(28,29)19-9-3-8-18-20(19)23-30-22-18/h3,8-9,16-17H,1-2,4-7,10-15H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone has a molecular weight of 463.63 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-(4-cyclopentylpiperazin-1-yl)methanone is sourced from PubChem (CID 15994845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).