3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide

C14H17N3OS2 — CID 16909098

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1nc(CSCCC(=O)NCc2ccncc2)cs1
InChIInChI=1S/C14H17N3OS2/c1-11-17-13(10-20-11)9-19-7-4-14(18)16-8-12-2-5-15-6-3-12/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,18)
InChIKeyFKLGRAGPYHLLGV-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.79
Rot. Bonds7

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 16909098) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID16909098
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1nc(CSCCC(=O)NCc2ccncc2)cs1
InChIInChI=1S/C14H17N3OS2/c1-11-17-13(10-20-11)9-19-7-4-14(18)16-8-12-2-5-15-6-3-12/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,18)
InChIKeyFKLGRAGPYHLLGV-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide (CID 16909098) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide is Cc1nc(CSCCC(=O)NCc2ccncc2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is FKLGRAGPYHLLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-11-17-13(10-20-11)9-19-7-4-14(18)16-8-12-2-5-15-6-3-12/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 307.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 16909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).