(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C24H27BrN2O2S2 — CID 19250024

About (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 19250024) has the molecular formula C24H27BrN2O2S2 and a molecular weight of 519.53 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

• Compound Name: (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• PubChem CID: 19250024
• Molecular Formula: C24H27BrN2O2S2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 518.07
• IUPAC Name: (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)N1CCCCC1
• InChI: InChI=1S/C24H27BrN2O2S2/c25-17-6-4-5-14(12-17)20-19-15-7-8-16(11-15)21(19)30-23-22(20)31-24(29)27(23)13-18(28)26-9-2-1-3-10-26/h4-6,12,15-16,19-21H,1-3,7-11,13H2/t15-,16-,19-,20-,21+/m0/s1
• InChIKey: RLOUNSNPFBFUBC-JPKZGUTDSA-N
• XLogP: 5.34
• TPSA: 42.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The IUPAC name of (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 19250024) is (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

What is the SMILES notation for (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The canonical SMILES for (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(Cn1c2c(sc1=O)[C@@H](c1cccc(Br)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)N1CCCCC1.

What is the InChIKey of (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

The InChIKey is RLOUNSNPFBFUBC-JPKZGUTDSA-N. The full InChI is InChI=1S/C24H27BrN2O2S2/c25-17-6-4-5-14(12-17)20-19-15-7-8-16(11-15)21(19)30-23-22(20)31-24(29)27(23)13-18(28)26-9-2-1-3-10-26/h4-6,12,15-16,19-21H,1-3,7-11,13H2/t15-,16-,19-,20-,21+/m0/s1.

What are the key properties of (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?

(1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 519.53 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11S)-9-(3-bromophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 19250024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).