N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide

C24H25Cl2N5O2S2 — CID 21061292

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 21061292) has the molecular formula C24H25Cl2N5O2S2 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 21061292
• Molecular Formula: C24H25Cl2N5O2S2
• Molecular Weight: 550.54 g/mol
• Exact Mass: 549.08
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
• SMILES: N/C(=N\O)c1ccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1
• InChI: InChI=1S/C24H25Cl2N5O2S2/c25-19-6-1-15(11-20(19)26)12-31-9-7-18(8-10-31)28-22(32)14-35-24-29-21(13-34-24)16-2-4-17(5-3-16)23(27)30-33/h1-6,11,13,18,33H,7-10,12,14H2,(H2,27,30)(H,28,32)
• InChIKey: QRHYOCKDCLJFFK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 103.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 21061292) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide is N/C(=N\O)c1ccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QRHYOCKDCLJFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2S2/c25-19-6-1-15(11-20(19)26)12-31-9-7-18(8-10-31)28-22(32)14-35-24-29-21(13-34-24)16-2-4-17(5-3-16)23(27)30-33/h1-6,11,13,18,33H,7-10,12,14H2,(H2,27,30)(H,28,32).

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide?

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 550.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 21061292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).