N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide

C13H13ClFN3OS — CID 25190348

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3OS/c1-7(2)11-12(20-18-17-11)13(19)16-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6H2,1-2H3,(H,16,19)
InChIKeyHEFFDTJUSHNITF-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.38
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 25190348) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID25190348
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3OS/c1-7(2)11-12(20-18-17-11)13(19)16-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6H2,1-2H3,(H,16,19)
InChIKeyHEFFDTJUSHNITF-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 25190348) is N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is HEFFDTJUSHNITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c1-7(2)11-12(20-18-17-11)13(19)16-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6H2,1-2H3,(H,16,19).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 25190348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).