N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide

C25H25ClF3N7O3S2 — CID 143321296

About N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide

N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide (PubChem CID 143321296) has the molecular formula C25H25ClF3N7O3S2 and a molecular weight of 628.10 g/mol. Its IUPAC name is N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide
• PubChem CID: 143321296
• Molecular Formula: C25H25ClF3N7O3S2
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.11
• IUPAC Name: N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)C1(C)C=CC(NC(=S)N2CCN(c3ncnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)=CC1
• InChI: InChI=1S/C25H25ClF3N7O3S2/c1-14(37)34-41(38,39)24(2)5-3-15(4-6-24)32-23(40)36-9-7-35(8-10-36)22-20-16-11-18(26)17(25(27,28)29)12-19(16)33-21(20)30-13-31-22/h3-5,11-13H,6-10H2,1-2H3,(H,32,40)(H,34,37)(H,30,31,33)
• InChIKey: KCVGQHQWSGRZLP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide?

The IUPAC name of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide (CID 143321296) is N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide.

What is the SMILES notation for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide?

The canonical SMILES for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide is CC(=O)NS(=O)(=O)C1(C)C=CC(NC(=S)N2CCN(c3ncnc4[nH]c5cc(C(F)(F)F)c(Cl)cc5c34)CC2)=CC1.

What is the InChIKey of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide?

The InChIKey is KCVGQHQWSGRZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3S2/c1-14(37)34-41(38,39)24(2)5-3-15(4-6-24)32-23(40)36-9-7-35(8-10-36)22-20-16-11-18(26)17(25(27,28)29)12-19(16)33-21(20)30-13-31-22/h3-5,11-13H,6-10H2,1-2H3,(H,32,40)(H,34,37)(H,30,31,33).

What are the key properties of N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide?

N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide has a molecular weight of 628.10 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylacetamide is sourced from PubChem (CID 143321296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).