3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide

C15H12ClN5OS — CID 168866614

IUPAC3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide
SMILESCc1ccccc1Cc1nnc(NC(=O)c2nccnc2Cl)s1
InChIInChI=1S/C15H12ClN5OS/c1-9-4-2-3-5-10(9)8-11-20-21-15(23-11)19-14(22)12-13(16)18-7-6-17-12/h2-7H,8H2,1H3,(H,19,21,22)
InChIKeyIUSZEJDNRKNPHG-UHFFFAOYSA-N
MW345.82 g/mol
LogP3.13
Rot. Bonds4

About 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide

3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 168866614) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide
PubChem CID168866614
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC Name3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide
SMILESCc1ccccc1Cc1nnc(NC(=O)c2nccnc2Cl)s1
InChIInChI=1S/C15H12ClN5OS/c1-9-4-2-3-5-10(9)8-11-20-21-15(23-11)19-14(22)12-13(16)18-7-6-17-12/h2-7H,8H2,1H3,(H,19,21,22)
InChIKeyIUSZEJDNRKNPHG-UHFFFAOYSA-N
XLogP3.13
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide (CID 168866614) is 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide is Cc1ccccc1Cc1nnc(NC(=O)c2nccnc2Cl)s1.
What is the InChIKey of 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is IUSZEJDNRKNPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c1-9-4-2-3-5-10(9)8-11-20-21-15(23-11)19-14(22)12-13(16)18-7-6-17-12/h2-7H,8H2,1H3,(H,19,21,22).
What are the key properties of 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide?
3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 345.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168866614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).