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

C23H25N7O2S — CID 58203795

IUPAC2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2
InChIInChI=1S/C23H25N7O2S/c1-13(2)30-20(25-12-27-30)21-28-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-26-29(11-15)23(3,4)22(24)31/h5-6,9-13H,7-8H2,1-4H3,(H2,24,31)
InChIKeyKVIPUOUWTGQOGD-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.67
Rot. Bonds5

About 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide (PubChem CID 58203795) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide
PubChem CID58203795
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2
InChIInChI=1S/C23H25N7O2S/c1-13(2)30-20(25-12-27-30)21-28-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-26-29(11-15)23(3,4)22(24)31/h5-6,9-13H,7-8H2,1-4H3,(H2,24,31)
InChIKeyKVIPUOUWTGQOGD-UHFFFAOYSA-N
XLogP3.67
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide (CID 58203795) is 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2.
What is the InChIKey of 2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide?
The InChIKey is KVIPUOUWTGQOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-13(2)30-20(25-12-27-30)21-28-19-16-6-5-14(9-17(16)32-8-7-18(19)33-21)15-10-26-29(11-15)23(3,4)22(24)31/h5-6,9-13H,7-8H2,1-4H3,(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-[1]benzoxepino[5,4-d][1,3]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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide has a molecular weight of 463.57 g/mol, XLogP of 3.67, 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-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 58203795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).