butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate

C16H20N4O3S — CID 2948843

IUPACbutyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1
InChIInChI=1S/C16H20N4O3S/c1-2-3-9-23-16(22)18-15-20-19-14(24-15)10-13(21)17-11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,18,20,22)
InChIKeySFNFGUDDNKDFSG-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.75
Rot. Bonds8

About butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate

butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 2948843) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID2948843
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Namebutyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1
InChIInChI=1S/C16H20N4O3S/c1-2-3-9-23-16(22)18-15-20-19-14(24-15)10-13(21)17-11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,18,20,22)
InChIKeySFNFGUDDNKDFSG-UHFFFAOYSA-N
XLogP2.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 2948843) is butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate is CCCCOC(=O)Nc1nnc(CC(=O)NCc2ccccc2)s1.
What is the InChIKey of butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is SFNFGUDDNKDFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-3-9-23-16(22)18-15-20-19-14(24-15)10-13(21)17-11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,18,20,22).
What are the key properties of butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate?
butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 348.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[2-(benzylamino)-2-oxoethyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 2948843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).