N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

C62H92N8O8S2 — CID 18731190

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(N3CCS(=O)(=O)CC3)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C62H92N8O8S2/c1-6-8-10-12-14-16-18-20-22-24-26-55(77-53-32-28-51(29-33-53)68-36-40-79(73,74)41-37-68)60(71)63-49-44-48(59-65-58-47-57(62(3,4)5)66-70(58)67-59)45-50(46-49)64-61(72)56(27-25-23-21-19-17-15-13-11-9-7-2)78-54-34-30-52(31-35-54)69-38-42-80(75,76)43-39-69/h28-35,44-47,55-56,66H,6-27,36-43H2,1-5H3,(H,63,71)(H,64,72)
InChIKeyBMPPFRLPIAKYIE-UHFFFAOYSA-N
MW1141.60 g/mol
LogP12.89
Rot. Bonds33

About N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (PubChem CID 18731190) has the molecular formula C62H92N8O8S2 and a molecular weight of 1141.60 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
PubChem CID18731190
Molecular FormulaC62H92N8O8S2
Molecular Weight1141.60 g/mol
Exact Mass1140.65
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(N3CCS(=O)(=O)CC3)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C62H92N8O8S2/c1-6-8-10-12-14-16-18-20-22-24-26-55(77-53-32-28-51(29-33-53)68-36-40-79(73,74)41-37-68)60(71)63-49-44-48(59-65-58-47-57(62(3,4)5)66-70(58)67-59)45-50(46-49)64-61(72)56(27-25-23-21-19-17-15-13-11-9-7-2)78-54-34-30-52(31-35-54)69-38-42-80(75,76)43-39-69/h28-35,44-47,55-56,66H,6-27,36-43H2,1-5H3,(H,63,71)(H,64,72)
InChIKeyBMPPFRLPIAKYIE-UHFFFAOYSA-N
XLogP12.89
TPSA197.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.60
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (CID 18731190) is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc(N3CCS(=O)(=O)CC3)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The InChIKey is BMPPFRLPIAKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N8O8S2/c1-6-8-10-12-14-16-18-20-22-24-26-55(77-53-32-28-51(29-33-53)68-36-40-79(73,74)41-37-68)60(71)63-49-44-48(59-65-58-47-57(62(3,4)5)66-70(58)67-59)45-50(46-49)64-61(72)56(27-25-23-21-19-17-15-13-11-9-7-2)78-54-34-30-52(31-35-54)69-38-42-80(75,76)43-39-69/h28-35,44-47,55-56,66H,6-27,36-43H2,1-5H3,(H,63,71)(H,64,72).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide has a molecular weight of 1141.60 g/mol, XLogP of 12.89, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanoylamino]phenyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is sourced from PubChem (CID 18731190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).