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

C19H25N5O4S2 — CID 42571069

IUPAC(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCC(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C19H25N5O4S2/c25-17(23-10-1-2-11-23)8-9-20-19(26)14-5-4-12-24(13-14)30(27,28)16-7-3-6-15-18(16)22-29-21-15/h3,6-7,14H,1-2,4-5,8-13H2,(H,20,26)/t14-/m0/s1
InChIKeySMZMKOZOWMGRRF-AWEZNQCLSA-N
MW451.57 g/mol
LogP1.22
Rot. Bonds6

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

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 42571069) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
PubChem CID42571069
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC Name(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCC(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C19H25N5O4S2/c25-17(23-10-1-2-11-23)8-9-20-19(26)14-5-4-12-24(13-14)30(27,28)16-7-3-6-15-18(16)22-29-21-15/h3,6-7,14H,1-2,4-5,8-13H2,(H,20,26)/t14-/m0/s1
InChIKeySMZMKOZOWMGRRF-AWEZNQCLSA-N
XLogP1.22
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide 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)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(cyclopropylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 42649250
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
(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
(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-[(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
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
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-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (CID 42571069) is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is O=C(NCCC(=O)N1CCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is SMZMKOZOWMGRRF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c25-17(23-10-1-2-11-23)8-9-20-19(26)14-5-4-12-24(13-14)30(27,28)16-7-3-6-15-18(16)22-29-21-15/h3,6-7,14H,1-2,4-5,8-13H2,(H,20,26)/t14-/m0/s1.
What are the key properties of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 1.22, 6 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-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 42571069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).