2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C24H26N6OS2 — CID 2113128

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N6OS2/c1-24(2,3)19-14-20(30(29-19)18-12-8-5-9-13-18)26-21(31)16-32-23-28-27-22(33-23)25-15-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyWJQPPFLXUHKWQL-UHFFFAOYSA-N
MW478.65 g/mol
LogP5.36
Rot. Bonds8

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 2113128) has the molecular formula C24H26N6OS2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID2113128
Molecular FormulaC24H26N6OS2
Molecular Weight478.65 g/mol
Exact Mass478.16
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N6OS2/c1-24(2,3)19-14-20(30(29-19)18-12-8-5-9-13-18)26-21(31)16-32-23-28-27-22(33-23)25-15-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyWJQPPFLXUHKWQL-UHFFFAOYSA-N
XLogP5.36
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (CID 2113128) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is CC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is WJQPPFLXUHKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS2/c1-24(2,3)19-14-20(30(29-19)18-12-8-5-9-13-18)26-21(31)16-32-23-28-27-22(33-23)25-15-17-10-6-4-7-11-17/h4-14H,15-16H2,1-3H3,(H,25,27)(H,26,31).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 478.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 2113128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).