2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one

C23H25N5O3S — CID 58204271

IUPAC2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C23H25N5O3S/c1-14(2)22(29)27-6-8-28(9-7-27)23(30)21-26-20-17-4-3-15(16-12-24-25-13-16)11-18(17)31-10-5-19(20)32-21/h3-4,11-14H,5-10H2,1-2H3,(H,24,25)
InChIKeyVXPSSINMMBLOKL-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.08
Rot. Bonds3

About 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 58204271) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID58204271
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1
InChIInChI=1S/C23H25N5O3S/c1-14(2)22(29)27-6-8-28(9-7-27)23(30)21-26-20-17-4-3-15(16-12-24-25-13-16)11-18(17)31-10-5-19(20)32-21/h3-4,11-14H,5-10H2,1-2H3,(H,24,25)
InChIKeyVXPSSINMMBLOKL-UHFFFAOYSA-N
XLogP3.08
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one (CID 58204271) is 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)c2nc3c(s2)CCOc2cc(-c4cn[nH]c4)ccc2-3)CC1.
What is the InChIKey of 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is VXPSSINMMBLOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-14(2)22(29)27-6-8-28(9-7-27)23(30)21-26-20-17-4-3-15(16-12-24-25-13-16)11-18(17)31-10-5-19(20)32-21/h3-4,11-14H,5-10H2,1-2H3,(H,24,25).
What are the key properties of 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 451.55 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58204271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).