(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C21H20N4OS2 — CID 9327457

About (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 9327457) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• PubChem CID: 9327457
• Molecular Formula: C21H20N4OS2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.11
• IUPAC Name: (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
• SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(NCc2ccccc2)s1
• InChI: InChI=1S/C21H20N4OS2/c1-13-18(16-10-6-7-11-17(16)23-13)19(26)14(2)27-21-25-24-20(28-21)22-12-15-8-4-3-5-9-15/h3-11,14,23H,12H2,1-2H3,(H,22,24)/t14-/m0/s1
• InChIKey: OHVXJNVMXKYNTD-AWEZNQCLSA-N
• XLogP: 5.30
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The IUPAC name of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 9327457) is (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(NCc2ccccc2)s1.

What is the InChIKey of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

The InChIKey is OHVXJNVMXKYNTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-13-18(16-10-6-7-11-17(16)23-13)19(26)14(2)27-21-25-24-20(28-21)22-12-15-8-4-3-5-9-15/h3-11,14,23H,12H2,1-2H3,(H,22,24)/t14-/m0/s1.

What are the key properties of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?

(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 408.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 9327457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).