N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide

C14H16IN3OS2 — CID 89447201

IUPACN-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)c1sc(-c2cccnc2)nc1CI
InChIInChI=1S/C14H16IN3OS2/c1-18(12(19)5-7-20-2)14-11(8-15)17-13(21-14)10-4-3-6-16-9-10/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyBOPZJONXMSFNJF-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.86
Rot. Bonds6

About N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide

N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 89447201) has the molecular formula C14H16IN3OS2 and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID89447201
Molecular FormulaC14H16IN3OS2
Molecular Weight433.34 g/mol
Exact Mass432.98
IUPAC NameN-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N(C)c1sc(-c2cccnc2)nc1CI
InChIInChI=1S/C14H16IN3OS2/c1-18(12(19)5-7-20-2)14-11(8-15)17-13(21-14)10-4-3-6-16-9-10/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyBOPZJONXMSFNJF-UHFFFAOYSA-N
XLogP3.86
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide (CID 89447201) is N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide is CSCCC(=O)N(C)c1sc(-c2cccnc2)nc1CI.
What is the InChIKey of N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is BOPZJONXMSFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3OS2/c1-18(12(19)5-7-20-2)14-11(8-15)17-13(21-14)10-4-3-6-16-9-10/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide?
N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 433.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(iodomethyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 89447201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).