4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide

C14H15ClFN3OS — CID 25190403

IUPAC4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,20)
InChIKeyFMHDRBNUWRXOQS-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.56
Rot. Bonds3

About 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide (PubChem CID 25190403) has the molecular formula C14H15ClFN3OS and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide
PubChem CID25190403
Molecular FormulaC14H15ClFN3OS
Molecular Weight327.81 g/mol
Exact Mass327.06
IUPAC Name4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,20)
InChIKeyFMHDRBNUWRXOQS-UHFFFAOYSA-N
XLogP3.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide (CID 25190403) is 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide?
The InChIKey is FMHDRBNUWRXOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-7-8-9(15)5-4-6-10(8)16/h4-6H,7H2,1-3H3,(H,17,20).
What are the key properties of 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide has a molecular weight of 327.81 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-chloro-6-fluorophenyl)methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 25190403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).