3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H34N6O2S — CID 3408945

About 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3408945) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 3408945
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Cc1ccc(Cc2nsc(N(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(C)C)n2)cc1
• InChI: InChI=1S/C28H34N6O2S/c1-19(2)33(28-30-25(31-37-28)18-21-10-8-20(3)9-11-21)17-14-26(35)32-15-12-22(13-16-32)34-24-7-5-4-6-23(24)29-27(34)36/h4-11,19,22H,12-18H2,1-3H3,(H,29,36)
• InChIKey: WYCHGDAKSKFVPZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3408945) is 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1ccc(Cc2nsc(N(CCC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(C)C)n2)cc1.

What is the InChIKey of 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is WYCHGDAKSKFVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-19(2)33(28-30-25(31-37-28)18-21-10-8-20(3)9-11-21)17-14-26(35)32-15-12-22(13-16-32)34-24-7-5-4-6-23(24)29-27(34)36/h4-11,19,22H,12-18H2,1-3H3,(H,29,36).

What are the key properties of 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 518.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3408945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).