4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide

C21H34N10O2S — CID 55884970

IUPAC4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N3CCN(C(=O)NC4CCCCC4)CC3)nnc2n1
InChIInChI=1S/C21H34N10O2S/c1-3-22-17-25-18(23-4-2)31-19(26-17)27-28-21(31)34-14-16(32)29-10-12-30(13-11-29)20(33)24-15-8-6-5-7-9-15/h15H,3-14H2,1-2H3,(H,24,33)(H2,22,23,25,26,27)
InChIKeyODCFYZFYWIQAJH-UHFFFAOYSA-N
MW490.64 g/mol
LogP1.66
Rot. Bonds8

About 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 55884970) has the molecular formula C21H34N10O2S and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID55884970
Molecular FormulaC21H34N10O2S
Molecular Weight490.64 g/mol
Exact Mass490.26
IUPAC Name4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)N3CCN(C(=O)NC4CCCCC4)CC3)nnc2n1
InChIInChI=1S/C21H34N10O2S/c1-3-22-17-25-18(23-4-2)31-19(26-17)27-28-21(31)34-14-16(32)29-10-12-30(13-11-29)20(33)24-15-8-6-5-7-9-15/h15H,3-14H2,1-2H3,(H,24,33)(H2,22,23,25,26,27)
InChIKeyODCFYZFYWIQAJH-UHFFFAOYSA-N
XLogP1.66
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

Analyze 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide (CID 55884970) is 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide is CCNc1nc(NCC)n2c(SCC(=O)N3CCN(C(=O)NC4CCCCC4)CC3)nnc2n1.
What is the InChIKey of 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is ODCFYZFYWIQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N10O2S/c1-3-22-17-25-18(23-4-2)31-19(26-17)27-28-21(31)34-14-16(32)29-10-12-30(13-11-29)20(33)24-15-8-6-5-7-9-15/h15H,3-14H2,1-2H3,(H,24,33)(H2,22,23,25,26,27).
What are the key properties of 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 490.64 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 55884970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).