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

C33H51ClN6O4S — CID 20600263

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C33H51ClN6O4S/c1-7-8-9-10-11-12-13-14-15-27(44-26-18-16-25(17-19-26)39-20-22-45(42,43)23-21-39)30(41)35-33(5,6)32(3,4)31-37-36-29-28(34)24(2)38-40(29)31/h16-19,27,38H,7-15,20-23H2,1-6H3,(H,35,41)
InChIKeyKEKSRDVHGWIHTH-UHFFFAOYSA-N
MW663.33 g/mol
LogP6.40
Rot. Bonds16

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

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (PubChem CID 20600263) has the molecular formula C33H51ClN6O4S and a molecular weight of 663.33 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
PubChem CID20600263
Molecular FormulaC33H51ClN6O4S
Molecular Weight663.33 g/mol
Exact Mass662.34
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C33H51ClN6O4S/c1-7-8-9-10-11-12-13-14-15-27(44-26-18-16-25(17-19-26)39-20-22-45(42,43)23-21-39)30(41)35-33(5,6)32(3,4)31-37-36-29-28(34)24(2)38-40(29)31/h16-19,27,38H,7-15,20-23H2,1-6H3,(H,35,41)
InChIKeyKEKSRDVHGWIHTH-UHFFFAOYSA-N
XLogP6.40
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 ≤ 56.40
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-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide (CID 20600263) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
The InChIKey is KEKSRDVHGWIHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51ClN6O4S/c1-7-8-9-10-11-12-13-14-15-27(44-26-18-16-25(17-19-26)39-20-22-45(42,43)23-21-39)30(41)35-33(5,6)32(3,4)31-37-36-29-28(34)24(2)38-40(29)31/h16-19,27,38H,7-15,20-23H2,1-6H3,(H,35,41).
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide has a molecular weight of 663.33 g/mol, XLogP of 6.40, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanamide is sourced from PubChem (CID 20600263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).