4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride

C17H23ClN4O2S — CID 120932965

About 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride (PubChem CID 120932965) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride
• PubChem CID: 120932965
• Molecular Formula: C17H23ClN4O2S
• Molecular Weight: 382.92 g/mol
• Exact Mass: 382.12
• IUPAC Name: 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride
• SMILES: Cc1cc(C)cc(-c2nnc(NC(=O)C3(CN)CCOCC3)s2)c1.Cl
• InChI: InChI=1S/C17H22N4O2S.ClH/c1-11-7-12(2)9-13(8-11)14-20-21-16(24-14)19-15(22)17(10-18)3-5-23-6-4-17;/h7-9H,3-6,10,18H2,1-2H3,(H,19,21,22);1H
• InChIKey: LJBWRKKRLGCWSP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.92
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride?

The IUPAC name of 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride (CID 120932965) is 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride.

What is the SMILES notation for 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride is Cc1cc(C)cc(-c2nnc(NC(=O)C3(CN)CCOCC3)s2)c1.Cl.

What is the InChIKey of 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride?

The InChIKey is LJBWRKKRLGCWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/c1-11-7-12(2)9-13(8-11)14-20-21-16(24-14)19-15(22)17(10-18)3-5-23-6-4-17;/h7-9H,3-6,10,18H2,1-2H3,(H,19,21,22);1H.

What are the key properties of 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride?

4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120932965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).