(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C27H30N4O4S2 — CID 2341625

About (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2341625) has the molecular formula C27H30N4O4S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

• Compound Name: (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• PubChem CID: 2341625
• Molecular Formula: C27H30N4O4S2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.17
• IUPAC Name: (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• SMILES: CN1/C(=C\C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H30N4O4S2/c1-27(2)22-12-5-6-13-23(22)30(3)24(27)17-20(32)18-36-26-29-28-25(35-26)19-10-9-11-21(16-19)37(33,34)31-14-7-4-8-15-31/h5-6,9-13,16-17H,4,7-8,14-15,18H2,1-3H3/b24-17-
• InChIKey: YKGCRXMFEOVHOZ-ULJHMMPZSA-N
• XLogP: 4.88
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The IUPAC name of (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2341625) is (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

What is the SMILES notation for (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The canonical SMILES for (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)C(C)(C)c2ccccc21.

What is the InChIKey of (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The InChIKey is YKGCRXMFEOVHOZ-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H30N4O4S2/c1-27(2)22-12-5-6-13-23(22)30(3)24(27)17-20(32)18-36-26-29-28-25(35-26)19-10-9-11-21(16-19)37(33,34)31-14-7-4-8-15-31/h5-6,9-13,16-17H,4,7-8,14-15,18H2,1-3H3/b24-17-.

What are the key properties of (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

(3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 538.70 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2341625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).