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

C33H51ClN6O4S — CID 20646304

IUPACN-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C33H51ClN6O4S/c1-6-7-8-9-10-11-12-13-14-27(44-26-17-15-25(16-18-26)39-19-21-45(42,43)22-20-39)32(41)35-23-24(2)30-36-31-28(34)29(33(3,4)5)37-40(31)38-30/h15-18,24,27,37H,6-14,19-23H2,1-5H3,(H,35,41)
InChIKeyACBBJRIMOPIRGR-UHFFFAOYSA-N
MW663.33 g/mol
LogP6.44
Rot. Bonds16

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

N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (PubChem CID 20646304) has the molecular formula C33H51ClN6O4S and a molecular weight of 663.33 g/mol. Its IUPAC name is N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.

Molecular Properties

Compound NameN-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
PubChem CID20646304
Molecular FormulaC33H51ClN6O4S
Molecular Weight663.33 g/mol
Exact Mass662.34
IUPAC NameN-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C33H51ClN6O4S/c1-6-7-8-9-10-11-12-13-14-27(44-26-17-15-25(16-18-26)39-19-21-45(42,43)22-20-39)32(41)35-23-24(2)30-36-31-28(34)29(33(3,4)5)37-40(31)38-30/h15-18,24,27,37H,6-14,19-23H2,1-5H3,(H,35,41)
InChIKeyACBBJRIMOPIRGR-UHFFFAOYSA-N
XLogP6.44
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.33
LogP ≤ 56.44
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The IUPAC name of N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (CID 20646304) is N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.
What is the SMILES notation for N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The canonical SMILES for N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCC(C)c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The InChIKey is ACBBJRIMOPIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51ClN6O4S/c1-6-7-8-9-10-11-12-13-14-27(44-26-17-15-25(16-18-26)39-19-21-45(42,43)22-20-39)32(41)35-23-24(2)30-36-31-28(34)29(33(3,4)5)37-40(31)38-30/h15-18,24,27,37H,6-14,19-23H2,1-5H3,(H,35,41).
What are the key properties of N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide has a molecular weight of 663.33 g/mol, XLogP of 6.44, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is sourced from PubChem (CID 20646304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).