N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide

C24H21F3N4O2S — CID 163367182

IUPACN-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)NN3CCOc4ccccc43)sc2c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C24H21F3N4O2S/c1-12(2)21-22(23(32)29-30-8-9-33-18-7-5-4-6-17(18)30)34-24-19(13(3)28-31(21)24)15-10-14(25)11-16(26)20(15)27/h4-7,10-12H,8-9H2,1-3H3,(H,29,32)
InChIKeyQNGJWBKDLGAOJC-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.46
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide (PubChem CID 163367182) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide
PubChem CID163367182
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC NameN-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)NN3CCOc4ccccc43)sc2c1-c1cc(F)cc(F)c1F
InChIInChI=1S/C24H21F3N4O2S/c1-12(2)21-22(23(32)29-30-8-9-33-18-7-5-4-6-17(18)30)34-24-19(13(3)28-31(21)24)15-10-14(25)11-16(26)20(15)27/h4-7,10-12H,8-9H2,1-3H3,(H,29,32)
InChIKeyQNGJWBKDLGAOJC-UHFFFAOYSA-N
XLogP5.46
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide (CID 163367182) is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide is Cc1nn2c(C(C)C)c(C(=O)NN3CCOc4ccccc43)sc2c1-c1cc(F)cc(F)c1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is QNGJWBKDLGAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-12(2)21-22(23(32)29-30-8-9-33-18-7-5-4-6-17(18)30)34-24-19(13(3)28-31(21)24)15-10-14(25)11-16(26)20(15)27/h4-7,10-12H,8-9H2,1-3H3,(H,29,32).
What are the key properties of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 163367182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).