1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea

C16H27N5O4S — CID 146072984

About 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea

1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea (PubChem CID 146072984) has the molecular formula C16H27N5O4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea
• PubChem CID: 146072984
• Molecular Formula: C16H27N5O4S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.18
• IUPAC Name: 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea
• SMILES: Cc1noc([C@]23C[C@H](NC(=O)NCC(C)C)C[C@H]2CN(S(C)(=O)=O)C3)n1
• InChI: InChI=1S/C16H27N5O4S/c1-10(2)7-17-15(22)19-13-5-12-8-21(26(4,23)24)9-16(12,6-13)14-18-11(3)20-25-14/h10,12-13H,5-9H2,1-4H3,(H2,17,19,22)/t12-,13+,16-/m0/s1
• InChIKey: BVWOSJBTTYBQOQ-ZENOOKHLSA-N
• XLogP: 0.62
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea?

The IUPAC name of 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea (CID 146072984) is 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea.

What is the SMILES notation for 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea?

The canonical SMILES for 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea is Cc1noc([C@]23C[C@H](NC(=O)NCC(C)C)C[C@H]2CN(S(C)(=O)=O)C3)n1.

What is the InChIKey of 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea?

The InChIKey is BVWOSJBTTYBQOQ-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H27N5O4S/c1-10(2)7-17-15(22)19-13-5-12-8-21(26(4,23)24)9-16(12,6-13)14-18-11(3)20-25-14/h10,12-13H,5-9H2,1-4H3,(H2,17,19,22)/t12-,13+,16-/m0/s1.

What are the key properties of 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea?

1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea has a molecular weight of 385.49 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5R,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 146072984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).