5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C22H22N4O4S — CID 92875861

About 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92875861) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92875861
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@H](NC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22N4O4S/c1-14(15-7-8-17-18(13-15)30-12-11-29-17)23-19(27)9-10-20-25-26-22(31-20)21(28)24-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,23,27)(H,24,28)/t14-/m0/s1
• InChIKey: SGFZLJDXSRJMGR-AWEZNQCLSA-N
• XLogP: 3.37
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 92875861) is 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is C[C@H](NC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is SGFZLJDXSRJMGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(15-7-8-17-18(13-15)30-12-11-29-17)23-19(27)9-10-20-25-26-22(31-20)21(28)24-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H,23,27)(H,24,28)/t14-/m0/s1.

What are the key properties of 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?

5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92875861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).