N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

C42H52BBrN12O8S4 — CID 167624482

IUPACN-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2cnc(CN3CCS(=O)(=O)CC3)s2)OC1(C)C.O=C(Nc1nc2cccc(-c3cnc(CN4CCS(=O)(=O)CC4)s3)n2n1)C1CC1.O=C(Nc1nc2cccc(Br)n2n1)C1CC1
InChIInChI=1S/C18H20N6O3S2.C14H23BN2O4S2.C10H9BrN4O/c25-17(12-4-5-12)21-18-20-15-3-1-2-13(24(15)22-18)14-10-19-16(28-14)11-23-6-8-29(26,27)9-7-23;1-13(2)14(3,4)21-15(20-13)11-9-16-12(22-11)10-17-5-7-23(18,19)8-6-17;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6/h1-3,10,12H,4-9,11H2,(H,21,22,25);9H,5-8,10H2,1-4H3;1-3,6H,4-5H2,(H,13,14,16)
InChIKeyMXCXNKFFOIZQLZ-UHFFFAOYSA-N
MW1071.94 g/mol
LogP3.94
Rot. Bonds10

About N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide

N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 167624482) has the molecular formula C42H52BBrN12O8S4 and a molecular weight of 1071.94 g/mol. Its IUPAC name is N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound NameN-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID167624482
Molecular FormulaC42H52BBrN12O8S4
Molecular Weight1071.94 g/mol
Exact Mass1070.22
IUPAC NameN-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)OB(c2cnc(CN3CCS(=O)(=O)CC3)s2)OC1(C)C.O=C(Nc1nc2cccc(-c3cnc(CN4CCS(=O)(=O)CC4)s3)n2n1)C1CC1.O=C(Nc1nc2cccc(Br)n2n1)C1CC1
InChIInChI=1S/C18H20N6O3S2.C14H23BN2O4S2.C10H9BrN4O/c25-17(12-4-5-12)21-18-20-15-3-1-2-13(24(15)22-18)14-10-19-16(28-14)11-23-6-8-29(26,27)9-7-23;1-13(2)14(3,4)21-15(20-13)11-9-16-12(22-11)10-17-5-7-23(18,19)8-6-17;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6/h1-3,10,12H,4-9,11H2,(H,21,22,25);9H,5-8,10H2,1-4H3;1-3,6H,4-5H2,(H,13,14,16)
InChIKeyMXCXNKFFOIZQLZ-UHFFFAOYSA-N
XLogP3.94
TPSA237.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

cis-(1R,2R)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trans-(1R,2S)-N-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 167655875
2-(bromomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide
CID 167685412

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 167624482) is N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is CC1(C)OB(c2cnc(CN3CCS(=O)(=O)CC3)s2)OC1(C)C.O=C(Nc1nc2cccc(-c3cnc(CN4CCS(=O)(=O)CC4)s3)n2n1)C1CC1.O=C(Nc1nc2cccc(Br)n2n1)C1CC1.
What is the InChIKey of N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MXCXNKFFOIZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2.C14H23BN2O4S2.C10H9BrN4O/c25-17(12-4-5-12)21-18-20-15-3-1-2-13(24(15)22-18)14-10-19-16(28-14)11-23-6-8-29(26,27)9-7-23;1-13(2)14(3,4)21-15(20-13)11-9-16-12(22-11)10-17-5-7-23(18,19)8-6-17;11-7-2-1-3-8-12-10(14-15(7)8)13-9(16)6-4-5-6/h1-3,10,12H,4-9,11H2,(H,21,22,25);9H,5-8,10H2,1-4H3;1-3,6H,4-5H2,(H,13,14,16).
What are the key properties of N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide?
N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 1071.94 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;N-[5-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 167624482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).