3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

C21H23N5OS2 — CID 55320590

About 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55320590) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 55320590
• Molecular Formula: C21H23N5OS2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.13
• IUPAC Name: 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
• SMILES: N#CCCn1cc(C(=O)CSc2nnc(NC3CCCCC3)s2)c2ccccc21
• InChI: InChI=1S/C21H23N5OS2/c22-11-6-12-26-13-17(16-9-4-5-10-18(16)26)19(27)14-28-21-25-24-20(29-21)23-15-7-2-1-3-8-15/h4-5,9-10,13,15H,1-3,6-8,12,14H2,(H,23,24)
• InChIKey: UFDVWHQLSBMESP-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile (CID 55320590) is 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is N#CCCn1cc(C(=O)CSc2nnc(NC3CCCCC3)s2)c2ccccc21.

What is the InChIKey of 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

The InChIKey is UFDVWHQLSBMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c22-11-6-12-26-13-17(16-9-4-5-10-18(16)26)19(27)14-28-21-25-24-20(29-21)23-15-7-2-1-3-8-15/h4-5,9-10,13,15H,1-3,6-8,12,14H2,(H,23,24).

What are the key properties of 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile?

3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 425.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).