1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide

C12H17N3O3S2 — CID 17349650

IUPAC1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccs2)C1
InChIInChI=1S/C12H17N3O3S2/c1-20(17,18)15-6-2-4-10(9-15)12(16)14-13-8-11-5-3-7-19-11/h3,5,7-8,10H,2,4,6,9H2,1H3,(H,14,16)/b13-8+
InChIKeyBVUVIDRTFFBIGJ-MDWZMJQESA-N
MW315.42 g/mol
LogP0.87
Rot. Bonds4

About 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide

1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide (PubChem CID 17349650) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
PubChem CID17349650
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccs2)C1
InChIInChI=1S/C12H17N3O3S2/c1-20(17,18)15-6-2-4-10(9-15)12(16)14-13-8-11-5-3-7-19-11/h3,5,7-8,10H,2,4,6,9H2,1H3,(H,14,16)/b13-8+
InChIKeyBVUVIDRTFFBIGJ-MDWZMJQESA-N
XLogP0.87
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.87
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

1-(benzenesulfonyl)-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349457
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349660
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349663
(3S)-N-[(Z)-furan-3-ylmethylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27485860
(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27519920
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 9409087
(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide (CID 17349650) is 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cccs2)C1.
What is the InChIKey of 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide?
The InChIKey is BVUVIDRTFFBIGJ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-20(17,18)15-6-2-4-10(9-15)12(16)14-13-8-11-5-3-7-19-11/h3,5,7-8,10H,2,4,6,9H2,1H3,(H,14,16)/b13-8+.
What are the key properties of 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide?
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 17349650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).