N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide

C42H55ClN6O4S — CID 22095788

IUPACN-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1ccc(-c2nc3c(Cl)c(C45CC6CC(CC(C6)C4)C5)[nH]n3n2)cc1
InChIInChI=1S/C42H55ClN6O4S/c1-2-3-4-5-6-7-8-9-10-36(53-35-17-15-34(16-18-35)48-19-21-54(51,52)22-20-48)41(50)44-33-13-11-32(12-14-33)39-45-40-37(43)38(46-49(40)47-39)42-26-29-23-30(27-42)25-31(24-29)28-42/h11-18,29-31,36,46H,2-10,19-28H2,1H3,(H,44,50)
InChIKeyVPYYMUMMLATOIQ-UHFFFAOYSA-N
MW775.46 g/mol
LogP9.00
Rot. Bonds16

About N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide

N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (PubChem CID 22095788) has the molecular formula C42H55ClN6O4S and a molecular weight of 775.46 g/mol. Its IUPAC name is N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.

Molecular Properties

Compound NameN-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
PubChem CID22095788
Molecular FormulaC42H55ClN6O4S
Molecular Weight775.46 g/mol
Exact Mass774.37
IUPAC NameN-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1ccc(-c2nc3c(Cl)c(C45CC6CC(CC(C6)C4)C5)[nH]n3n2)cc1
InChIInChI=1S/C42H55ClN6O4S/c1-2-3-4-5-6-7-8-9-10-36(53-35-17-15-34(16-18-35)48-19-21-54(51,52)22-20-48)41(50)44-33-13-11-32(12-14-33)39-45-40-37(43)38(46-49(40)47-39)42-26-29-23-30(27-42)25-31(24-29)28-42/h11-18,29-31,36,46H,2-10,19-28H2,1H3,(H,44,50)
InChIKeyVPYYMUMMLATOIQ-UHFFFAOYSA-N
XLogP9.00
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.46
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The IUPAC name of N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (CID 22095788) is N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.
What is the SMILES notation for N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The canonical SMILES for N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1ccc(-c2nc3c(Cl)c(C45CC6CC(CC(C6)C4)C5)[nH]n3n2)cc1.
What is the InChIKey of N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The InChIKey is VPYYMUMMLATOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55ClN6O4S/c1-2-3-4-5-6-7-8-9-10-36(53-35-17-15-34(16-18-35)48-19-21-54(51,52)22-20-48)41(50)44-33-13-11-32(12-14-33)39-45-40-37(43)38(46-49(40)47-39)42-26-29-23-30(27-42)25-31(24-29)28-42/h11-18,29-31,36,46H,2-10,19-28H2,1H3,(H,44,50).
What are the key properties of N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide has a molecular weight of 775.46 g/mol, XLogP of 9.00, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-adamantyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is sourced from PubChem (CID 22095788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).