N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C17H16N4O3S2 — CID 7190975

IUPACN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIInChI=1S/C17H16N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyAOSGNNDJYHWGSG-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.10
Rot. Bonds7

About N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 7190975) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID7190975
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIInChI=1S/C17H16N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyAOSGNNDJYHWGSG-UHFFFAOYSA-N
XLogP3.10
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 7190975) is N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1.
What is the InChIKey of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is AOSGNNDJYHWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-11-5-2-3-7-13(11)15(23)19-16-20-21-17(26-16)25-10-14(22)18-9-12-6-4-8-24-12/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 388.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 7190975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).