2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C18H19N5O3S3 — CID 6484080

IUPAC2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C18H19N5O3S3/c24-14(10-23-12-6-2-3-7-13(12)28-18(23)26)19-16-20-21-17(29-16)27-11-15(25)22-8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-11H2,(H,19,20,24)
InChIKeySDSKCQHUPCPOIJ-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.66
Rot. Bonds6

About 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6484080) has the molecular formula C18H19N5O3S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6484080
Molecular FormulaC18H19N5O3S3
Molecular Weight449.58 g/mol
Exact Mass449.07
IUPAC Name2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCC(=O)N2CCCCC2)s1
InChIInChI=1S/C18H19N5O3S3/c24-14(10-23-12-6-2-3-7-13(12)28-18(23)26)19-16-20-21-17(29-16)27-11-15(25)22-8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-11H2,(H,19,20,24)
InChIKeySDSKCQHUPCPOIJ-UHFFFAOYSA-N
XLogP2.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 6484080) is 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cn1c(=O)sc2ccccc21)Nc1nnc(SCC(=O)N2CCCCC2)s1.
What is the InChIKey of 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is SDSKCQHUPCPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S3/c24-14(10-23-12-6-2-3-7-13(12)28-18(23)26)19-16-20-21-17(29-16)27-11-15(25)22-8-4-1-5-9-22/h2-3,6-7H,1,4-5,8-11H2,(H,19,20,24).
What are the key properties of 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzothiazol-3-yl)-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6484080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).