2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide

C15H19N3OS — CID 54542448

IUPAC2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide
SMILESCC(=S)C=C(C(=O)NCN1CCCC1)c1ccccn1
InChIInChI=1S/C15H19N3OS/c1-12(20)10-13(14-6-2-3-7-16-14)15(19)17-11-18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,19)
InChIKeyZEEMTSOLUSVLTL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.02
Rot. Bonds5

About 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide

2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide (PubChem CID 54542448) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide.

Molecular Properties

Compound Name2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide
PubChem CID54542448
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide
SMILESCC(=S)C=C(C(=O)NCN1CCCC1)c1ccccn1
InChIInChI=1S/C15H19N3OS/c1-12(20)10-13(14-6-2-3-7-16-14)15(19)17-11-18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,19)
InChIKeyZEEMTSOLUSVLTL-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide?
The IUPAC name of 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide (CID 54542448) is 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide.
What is the SMILES notation for 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide?
The canonical SMILES for 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide is CC(=S)C=C(C(=O)NCN1CCCC1)c1ccccn1.
What is the InChIKey of 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide?
The InChIKey is ZEEMTSOLUSVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-12(20)10-13(14-6-2-3-7-16-14)15(19)17-11-18-8-4-5-9-18/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,19).
What are the key properties of 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide?
2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide has a molecular weight of 289.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-(pyrrolidin-1-ylmethyl)-4-sulfanylidenepent-2-enamide is sourced from PubChem (CID 54542448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).