N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

C26H26ClN5O2S — CID 139919099

About N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride

N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (PubChem CID 139919099) has the molecular formula C26H26ClN5O2S and a molecular weight of 508.05 g/mol. Its IUPAC name is N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
• PubChem CID: 139919099
• Molecular Formula: C26H26ClN5O2S
• Molecular Weight: 508.05 g/mol
• Exact Mass: 507.15
• IUPAC Name: N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
• SMILES: Cl.N#Cc1ccc(C(=O)N2CCC(CCCNC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)cc1
• InChI: InChI=1S/C26H25N5O2S.ClH/c27-16-19-6-8-20(9-7-19)26(33)30-13-10-18(11-14-30)3-2-12-28-25(32)22-15-21-17-29-23-4-1-5-24(34-22)31(21)23;/h1,4-9,15,17-18H,2-3,10-14H2,(H,28,32);1H
• InChIKey: MIGUTHFLRPELOE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 90.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.05
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?

The IUPAC name of N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride (CID 139919099) is N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?

The canonical SMILES for N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is Cl.N#Cc1ccc(C(=O)N2CCC(CCCNC(=O)C3=Cc4cnc5cccc(n45)S3)CC2)cc1.

What is the InChIKey of N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?

The InChIKey is MIGUTHFLRPELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S.ClH/c27-16-19-6-8-20(9-7-19)26(33)30-13-10-18(11-14-30)3-2-12-28-25(32)22-15-21-17-29-23-4-1-5-24(34-22)31(21)23;/h1,4-9,15,17-18H,2-3,10-14H2,(H,28,32);1H.

What are the key properties of N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride?

N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride has a molecular weight of 508.05 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride is sourced from PubChem (CID 139919099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).