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

C15H18N4O3S3 — CID 3692539

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S3/c20-13(17-12-6-7-25(21,22)10-12)9-23-15-19-18-14(24-15)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,18)(H,17,20)
InChIKeyINLZDTBCSWWKIF-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.55
Rot. Bonds7

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3692539) has the molecular formula C15H18N4O3S3 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3692539
Molecular FormulaC15H18N4O3S3
Molecular Weight398.54 g/mol
Exact Mass398.05
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S3/c20-13(17-12-6-7-25(21,22)10-12)9-23-15-19-18-14(24-15)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,18)(H,17,20)
InChIKeyINLZDTBCSWWKIF-UHFFFAOYSA-N
XLogP1.55
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.55
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-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3692539) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is INLZDTBCSWWKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S3/c20-13(17-12-6-7-25(21,22)10-12)9-23-15-19-18-14(24-15)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,18)(H,17,20).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 398.54 g/mol, XLogP of 1.55, 7 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-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3692539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).