cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid

C22H21N3O4 — CID 120675801

About cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675801) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid
• PubChem CID: 120675801
• Molecular Formula: C22H21N3O4
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid
• SMILES: Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H]4CC[C@H](C(=O)O)C4)cc3)o2)cc1
• InChI: InChI=1S/C22H21N3O4/c1-13-2-4-15(5-3-13)20-24-25-21(29-20)16-8-6-14(7-9-16)19(26)23-18-11-10-17(12-18)22(27)28/h2-9,17-18H,10-12H2,1H3,(H,23,26)(H,27,28)/t17-,18+/m0/s1
• InChIKey: CMCDDOPDGVFHMN-ZWKOTPCHSA-N
• XLogP: 3.70
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid (CID 120675801) is cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H]4CC[C@H](C(=O)O)C4)cc3)o2)cc1.

What is the InChIKey of cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid?

The InChIKey is CMCDDOPDGVFHMN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-2-4-15(5-3-13)20-24-25-21(29-20)16-8-6-14(7-9-16)19(26)23-18-11-10-17(12-18)22(27)28/h2-9,17-18H,10-12H2,1H3,(H,23,26)(H,27,28)/t17-,18+/m0/s1.

What are the key properties of cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid?

cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).