N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide

C29H41N5O2S — CID 146553186

About N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide

N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 146553186) has the molecular formula C29H41N5O2S and a molecular weight of 523.75 g/mol. Its IUPAC name is N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 146553186
• Molecular Formula: C29H41N5O2S
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.30
• IUPAC Name: N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide
• SMILES: C=S=C(c1nn(CCC2CCC(Oc3ncccc3C)CC2)c2c1CCC2)N1CCC(NC(C)=O)CC1
• InChI: InChI=1S/C29H41N5O2S/c1-20-6-5-16-30-28(20)36-24-11-9-22(10-12-24)13-19-34-26-8-4-7-25(26)27(32-34)29(37-3)33-17-14-23(15-18-33)31-21(2)35/h5-6,16,22-24H,3-4,7-15,17-19H2,1-2H3,(H,31,35)
• InChIKey: QRHTWNRUFYNBMA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 146553186) is N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide is C=S=C(c1nn(CCC2CCC(Oc3ncccc3C)CC2)c2c1CCC2)N1CCC(NC(C)=O)CC1.

What is the InChIKey of N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide?

The InChIKey is QRHTWNRUFYNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2S/c1-20-6-5-16-30-28(20)36-24-11-9-22(10-12-24)13-19-34-26-8-4-7-25(26)27(32-34)29(37-3)33-17-14-23(15-18-33)31-21(2)35/h5-6,16,22-24H,3-4,7-15,17-19H2,1-2H3,(H,31,35).

What are the key properties of N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide?

N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 523.75 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 146553186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).