N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

C31H47ClN6O4S — CID 18737824

IUPACN-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCCc1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C31H47ClN6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-27(31(39)33-19-18-28-34-35-30-29(32)24(2)36-38(28)30)42-26-16-14-25(15-17-26)37-20-22-43(40,41)23-21-37/h14-17,27,36H,3-13,18-23H2,1-2H3,(H,33,39)
InChIKeyVJKXYOOBXHQXOM-UHFFFAOYSA-N
MW635.28 g/mol
LogP5.67
Rot. Bonds18

About N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide

N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (PubChem CID 18737824) has the molecular formula C31H47ClN6O4S and a molecular weight of 635.28 g/mol. Its IUPAC name is N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.

Molecular Properties

Compound NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
PubChem CID18737824
Molecular FormulaC31H47ClN6O4S
Molecular Weight635.28 g/mol
Exact Mass634.31
IUPAC NameN-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCCc1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C31H47ClN6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-27(31(39)33-19-18-28-34-35-30-29(32)24(2)36-38(28)30)42-26-16-14-25(15-17-26)37-20-22-43(40,41)23-21-37/h14-17,27,36H,3-13,18-23H2,1-2H3,(H,33,39)
InChIKeyVJKXYOOBXHQXOM-UHFFFAOYSA-N
XLogP5.67
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.28
LogP ≤ 55.67
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-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The IUPAC name of N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide (CID 18737824) is N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide.
What is the SMILES notation for N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The canonical SMILES for N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NCCc1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
The InChIKey is VJKXYOOBXHQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-27(31(39)33-19-18-28-34-35-30-29(32)24(2)36-38(28)30)42-26-16-14-25(15-17-26)37-20-22-43(40,41)23-21-37/h14-17,27,36H,3-13,18-23H2,1-2H3,(H,33,39).
What are the key properties of N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide?
N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide has a molecular weight of 635.28 g/mol, XLogP of 5.67, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]tetradecanamide is sourced from PubChem (CID 18737824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).