N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine

C29H37Cl2FN8O2S — CID 135985274

About N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine (PubChem CID 135985274) has the molecular formula C29H37Cl2FN8O2S and a molecular weight of 651.64 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine.

Molecular Properties

• Compound Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
• PubChem CID: 135985274
• Molecular Formula: C29H37Cl2FN8O2S
• Molecular Weight: 651.64 g/mol
• Exact Mass: 650.21
• IUPAC Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
• SMILES: CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C29H37Cl2FN8O2S/c1-2-23-18-39(12-13-40(23)24-8-10-38(11-9-24)17-19-6-7-20(30)14-26(19)32)29-25(31)15-22(16-33-29)35-28-27(34-21-4-3-5-21)36-43(41,42)37-28/h6-7,14-16,21,23-24H,2-5,8-13,17-18H2,1H3,(H,34,36)(H,35,37)/t23-/m0/s1
• InChIKey: KOFSXXXVCYLSLB-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?

The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine (CID 135985274) is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine.

What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?

The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?

The InChIKey is KOFSXXXVCYLSLB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37Cl2FN8O2S/c1-2-23-18-39(12-13-40(23)24-8-10-38(11-9-24)17-19-6-7-20(30)14-26(19)32)29-25(31)15-22(16-33-29)35-28-27(34-21-4-3-5-21)36-43(41,42)37-28/h6-7,14-16,21,23-24H,2-5,8-13,17-18H2,1H3,(H,34,36)(H,35,37)/t23-/m0/s1.

What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine has a molecular weight of 651.64 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-4-cyclobutylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 135985274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).