N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide

C29H44N4S2 — CID 99935832

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide (PubChem CID 99935832) has the molecular formula C29H44N4S2 and a molecular weight of 512.83 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
• PubChem CID: 99935832
• Molecular Formula: C29H44N4S2
• Molecular Weight: 512.83 g/mol
• Exact Mass: 512.30
• IUPAC Name: N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
• SMILES: S=C(N[C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC(CCCC2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1
• InChI: InChI=1S/C29H44N4S2/c34-28(30-26-18-22-4-6-24(26)16-22)32-12-8-20(9-13-32)2-1-3-21-10-14-33(15-11-21)29(35)31-27-19-23-5-7-25(27)17-23/h4-7,20-27H,1-3,8-19H2,(H,30,34)(H,31,35)/t22-,23+,24-,25-,26-,27+/m1/s1
• InChIKey: IUMPJVCFEKMPSU-HXPCJYLWSA-N
• XLogP: 5.26
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.83
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?

The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide (CID 99935832) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide.

What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?

The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide is S=C(N[C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC(CCCC2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)CC1.

What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?

The InChIKey is IUMPJVCFEKMPSU-HXPCJYLWSA-N. The full InChI is InChI=1S/C29H44N4S2/c34-28(30-26-18-22-4-6-24(26)16-22)32-12-8-20(9-13-32)2-1-3-21-10-14-33(15-11-21)29(35)31-27-19-23-5-7-25(27)17-23/h4-7,20-27H,1-3,8-19H2,(H,30,34)(H,31,35)/t22-,23+,24-,25-,26-,27+/m1/s1.

What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide?

N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide has a molecular weight of 512.83 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide is sourced from PubChem (CID 99935832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).