(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide

C17H21N3O5S2 — CID 9084948

IUPAC(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(C)o1
InChIInChI=1S/C17H21N3O5S2/c1-11-9-14(12(2)25-11)17(22)19-18-16(21)13-5-3-7-20(10-13)27(23,24)15-6-4-8-26-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyPIUBZMSQAHZUKP-ZDUSSCGKSA-N
MW411.51 g/mol
LogP1.82
Rot. Bonds4

About (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide

(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide (PubChem CID 9084948) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
PubChem CID9084948
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(C)o1
InChIInChI=1S/C17H21N3O5S2/c1-11-9-14(12(2)25-11)17(22)19-18-16(21)13-5-3-7-20(10-13)27(23,24)15-6-4-8-26-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyPIUBZMSQAHZUKP-ZDUSSCGKSA-N
XLogP1.82
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-4-carbohydrazide
CID 9468233
N'-(2,5-dimethylfuran-3-carbonyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 55527745
(3R)-N'-(4-methylbenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9086805
(3R)-N'-(2-fluorobenzoyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide
CID 9084777
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3R)-1-thiophen-2-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 31942735
N-cyclopropyl-2-oxo-2-[2-(1-thiophen-2-ylsulfonylpiperidine-3-carbonyl)hydrazinyl]acetamide
CID 46628290
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
2,5-dimethyl-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]furan-3-carboxamide
CID 51894945

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The IUPAC name of (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide (CID 9084948) is (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(C)o1.
What is the InChIKey of (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
The InChIKey is PIUBZMSQAHZUKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-11-9-14(12(2)25-11)17(22)19-18-16(21)13-5-3-7-20(10-13)27(23,24)15-6-4-8-26-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide?
(3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide has a molecular weight of 411.51 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-(2,5-dimethylfuran-3-carbonyl)-1-thiophen-2-ylsulfonylpiperidine-3-carbohydrazide is sourced from PubChem (CID 9084948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).