N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide

C24H24ClN3O2S2 — CID 3715311

About N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3715311) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
• PubChem CID: 3715311
• Molecular Formula: C24H24ClN3O2S2
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide
• SMILES: Cc1c(Cl)cccc1NC(=S)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1
• InChI: InChI=1S/C24H24ClN3O2S2/c1-15-18(25)3-2-4-19(15)27-24(31)28-9-7-16(8-10-28)23-26-20(14-32-23)17-5-6-21-22(13-17)30-12-11-29-21/h2-6,13-14,16H,7-12H2,1H3,(H,27,31)
• InChIKey: YPBAPPCPJMEYQN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.06
LogP ≤ 5	6.12
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-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide (CID 3715311) is N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCC(c2nc(-c3ccc4c(c3)OCCO4)cs2)CC1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?

The InChIKey is YPBAPPCPJMEYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-15-18(25)3-2-4-19(15)27-24(31)28-9-7-16(8-10-28)23-26-20(14-32-23)17-5-6-21-22(13-17)30-12-11-29-21/h2-6,13-14,16H,7-12H2,1H3,(H,27,31).

What are the key properties of N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide?

N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 486.06 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3715311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).