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

C13H13ClFN3OS — CID 6917377

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3OS/c1-2-4-11-12(20-18-17-11)13(19)16-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7H2,1H3,(H,16,19)
InChIKeyGCXZAJAPHHTMAE-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.21
Rot. Bonds5

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

N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 6917377) 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-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide
PubChem CID6917377
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3OS/c1-2-4-11-12(20-18-17-11)13(19)16-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7H2,1H3,(H,16,19)
InChIKeyGCXZAJAPHHTMAE-UHFFFAOYSA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.21
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-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide (CID 6917377) is N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is GCXZAJAPHHTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c1-2-4-11-12(20-18-17-11)13(19)16-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7H2,1H3,(H,16,19).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 313.79 g/mol, XLogP of 3.21, 5 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-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 6917377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).