1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide

C15H23N3O3S2 — CID 17126438

IUPAC1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCc1ccc(/C=N/NC(=O)C2CCCN(S(=O)(=O)CC)C2)s1
InChIInChI=1S/C15H23N3O3S2/c1-3-13-7-8-14(22-13)10-16-17-15(19)12-6-5-9-18(11-12)23(20,21)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyBDMYVLRWSSPHMU-MHWRWJLKSA-N
MW357.50 g/mol
LogP1.82
Rot. Bonds6

About 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide

1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 17126438) has the molecular formula C15H23N3O3S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID17126438
Molecular FormulaC15H23N3O3S2
Molecular Weight357.50 g/mol
Exact Mass357.12
IUPAC Name1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCc1ccc(/C=N/NC(=O)C2CCCN(S(=O)(=O)CC)C2)s1
InChIInChI=1S/C15H23N3O3S2/c1-3-13-7-8-14(22-13)10-16-17-15(19)12-6-5-9-18(11-12)23(20,21)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,17,19)/b16-10+
InChIKeyBDMYVLRWSSPHMU-MHWRWJLKSA-N
XLogP1.82
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
N-(2-aminoethyl)-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119971441
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
CID 135621504
(3S)-N-[(Z)-furan-3-ylmethylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27485860
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
1-(benzenesulfonyl)-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349457
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
CID 17126443

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide (CID 17126438) is 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide is CCc1ccc(/C=N/NC(=O)C2CCCN(S(=O)(=O)CC)C2)s1.
What is the InChIKey of 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is BDMYVLRWSSPHMU-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H23N3O3S2/c1-3-13-7-8-14(22-13)10-16-17-15(19)12-6-5-9-18(11-12)23(20,21)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,17,19)/b16-10+.
What are the key properties of 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 17126438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).