cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C30H40N6O2S — CID 178004608

About cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178004608) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178004608
• Molecular Formula: C30H40N6O2S
• Molecular Weight: 548.76 g/mol
• Exact Mass: 548.29
• IUPAC Name: cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S)c4)CC3)cc21.NC1CCCCC1
• InChI: InChI=1S/C24H27N5O2S.C6H13N/c1-27-21-14-18(5-6-20(21)23(26-27)29-12-9-22(30)25-24(29)31)17-7-10-28(11-8-17)15-16-3-2-4-19(32)13-16;7-6-4-2-1-3-5-6/h2-6,13-14,17,32H,7-12,15H2,1H3,(H,25,30,31);6H,1-5,7H2
• InChIKey: DMRXRERQCMEQOM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 96.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 178004608) is cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S)c4)CC3)cc21.NC1CCCCC1.

What is the InChIKey of cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DMRXRERQCMEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S.C6H13N/c1-27-21-14-18(5-6-20(21)23(26-27)29-12-9-22(30)25-24(29)31)17-7-10-28(11-8-17)15-16-3-2-4-19(32)13-16;7-6-4-2-1-3-5-6/h2-6,13-14,17,32H,7-12,15H2,1H3,(H,25,30,31);6H,1-5,7H2.

What are the key properties of cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 548.76 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanamine;1-[1-methyl-6-[1-[(3-sulfanylphenyl)methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178004608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).