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

C22H22N6OS2 — CID 17421626

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C22H22N6OS2/c1-15-20(16(2)28(27-15)18-11-7-4-8-12-18)24-19(29)14-30-22-26-25-21(31-22)23-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,29)
InChIKeyTZZMPYSBZJESRB-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.68
Rot. Bonds8

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 17421626) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID17421626
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C22H22N6OS2/c1-15-20(16(2)28(27-15)18-11-7-4-8-12-18)24-19(29)14-30-22-26-25-21(31-22)23-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,29)
InChIKeyTZZMPYSBZJESRB-UHFFFAOYSA-N
XLogP4.68
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 4879699
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(2-acetylphenyl)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2608076
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
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CID 2400798
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CID 16528207
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 17421626) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(NCc2ccccc2)s1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is TZZMPYSBZJESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-15-20(16(2)28(27-15)18-11-7-4-8-12-18)24-19(29)14-30-22-26-25-21(31-22)23-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,29).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 4.68, 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-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 17421626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).