N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

C26H32N6O2S — CID 20884276

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Cn3nc(C)n4c(cc5sccc54)c3=O)CC2)c1
InChIInChI=1S/C26H32N6O2S/c1-18-5-6-19(2)22(15-18)30-12-10-29(11-13-30)9-4-8-27-25(33)17-31-26(34)23-16-24-21(7-14-35-24)32(23)20(3)28-31/h5-7,14-16H,4,8-13,17H2,1-3H3,(H,27,33)
InChIKeyROAYYISNXHWHJJ-UHFFFAOYSA-N
MW492.65 g/mol
LogP2.96
Rot. Bonds7

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (PubChem CID 20884276) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
PubChem CID20884276
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)Cn3nc(C)n4c(cc5sccc54)c3=O)CC2)c1
InChIInChI=1S/C26H32N6O2S/c1-18-5-6-19(2)22(15-18)30-12-10-29(11-13-30)9-4-8-27-25(33)17-31-26(34)23-16-24-21(7-14-35-24)32(23)20(3)28-31/h5-7,14-16H,4,8-13,17H2,1-3H3,(H,27,33)
InChIKeyROAYYISNXHWHJJ-UHFFFAOYSA-N
XLogP2.96
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884265
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(7-oxothieno[2,3-d]pyridazin-6-yl)acetamide
CID 20876655
N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669820
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20884249
4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-phenylethyl)butanamide
CID 6620337
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5307927
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)acetamide
CID 20884310
3-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 16671929
2-[3-[2-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propylamino]-2-oxoethyl]-6-fluoro-4-oxophthalazin-1-yl]-N-ethylacetamide
CID 66548244
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-phenylpropyl)acetamide
CID 20884684
2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 20884214
N,N-diethyl-4-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 6620189

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide (CID 20884276) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)Cn3nc(C)n4c(cc5sccc54)c3=O)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
The InChIKey is ROAYYISNXHWHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-18-5-6-19(2)22(15-18)30-12-10-29(11-13-30)9-4-8-27-25(33)17-31-26(34)23-16-24-21(7-14-35-24)32(23)20(3)28-31/h5-7,14-16H,4,8-13,17H2,1-3H3,(H,27,33).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide has a molecular weight of 492.65 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 20884276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).