N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C15H19N3OS2 — CID 47043989

IUPACN-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2csc(C)n2)cn1
InChIInChI=1S/C15H19N3OS2/c1-11-3-4-13(7-16-11)8-17-15(19)5-6-20-9-14-10-21-12(2)18-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyLDKJZPLNHOPNIB-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.09
Rot. Bonds7

About N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 47043989) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID47043989
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1ccc(CNC(=O)CCSCc2csc(C)n2)cn1
InChIInChI=1S/C15H19N3OS2/c1-11-3-4-13(7-16-11)8-17-15(19)5-6-20-9-14-10-21-12(2)18-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyLDKJZPLNHOPNIB-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.09
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 N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 47043989) is N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1ccc(CNC(=O)CCSCc2csc(C)n2)cn1.
What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is LDKJZPLNHOPNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-11-3-4-13(7-16-11)8-17-15(19)5-6-20-9-14-10-21-12(2)18-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 321.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-3-pyridinyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 47043989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).