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

C18H17ClN4OS2 — CID 4853778

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C18H17ClN4OS2/c1-12-7-8-14(19)9-15(12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeyCWZWCAJLXNOTHM-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.84
Rot. Bonds7

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 4853778) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID4853778
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C18H17ClN4OS2/c1-12-7-8-14(19)9-15(12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeyCWZWCAJLXNOTHM-UHFFFAOYSA-N
XLogP4.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 4853778) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NCc2ccccc2)s1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is CWZWCAJLXNOTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c1-12-7-8-14(19)9-15(12)21-16(24)11-25-18-23-22-17(26-18)20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 404.95 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 4853778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).