2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide

C23H27N7O2S — CID 123607552

IUPAC2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide
SMILESCC(C)n1ncnc1N1CC2=C(CCOc3cc(-c4cnn(C(C)(C)C(N)=O)c4)ccc32)S1
InChIInChI=1S/C23H27N7O2S/c1-14(2)30-22(25-13-27-30)28-12-18-17-6-5-15(9-19(17)32-8-7-20(18)33-28)16-10-26-29(11-16)23(3,4)21(24)31/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H2,24,31)
InChIKeyXGIIOHJFWKXOTH-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.60
Rot. Bonds5

About 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide

2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide (PubChem CID 123607552) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide
PubChem CID123607552
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide
SMILESCC(C)n1ncnc1N1CC2=C(CCOc3cc(-c4cnn(C(C)(C)C(N)=O)c4)ccc32)S1
InChIInChI=1S/C23H27N7O2S/c1-14(2)30-22(25-13-27-30)28-12-18-17-6-5-15(9-19(17)32-8-7-20(18)33-28)16-10-26-29(11-16)23(3,4)21(24)31/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H2,24,31)
InChIKeyXGIIOHJFWKXOTH-UHFFFAOYSA-N
XLogP3.60
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide?
The IUPAC name of 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide (CID 123607552) is 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide is CC(C)n1ncnc1N1CC2=C(CCOc3cc(-c4cnn(C(C)(C)C(N)=O)c4)ccc32)S1.
What is the InChIKey of 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide?
The InChIKey is XGIIOHJFWKXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-14(2)30-22(25-13-27-30)28-12-18-17-6-5-15(9-19(17)32-8-7-20(18)33-28)16-10-26-29(11-16)23(3,4)21(24)31/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H2,24,31).
What are the key properties of 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide?
2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide has a molecular weight of 465.58 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 123607552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).