N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C27H28N4O3S — CID 26337460

IUPACN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1cccc(-n2cc(CN(C)C(=O)CN3Cc4ccccc4O[C@H](c4ccsc4)C3)cn2)c1
InChIInChI=1S/C27H28N4O3S/c1-29(14-20-13-28-31(15-20)23-7-5-8-24(12-23)33-2)27(32)18-30-16-21-6-3-4-9-25(21)34-26(17-30)22-10-11-35-19-22/h3-13,15,19,26H,14,16-18H2,1-2H3/t26-/m0/s1
InChIKeyJGFXNRUMTOFHEG-SANMLTNESA-N
MW488.61 g/mol
LogP4.54
Rot. Bonds7

About N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 26337460) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID26337460
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1cccc(-n2cc(CN(C)C(=O)CN3Cc4ccccc4O[C@H](c4ccsc4)C3)cn2)c1
InChIInChI=1S/C27H28N4O3S/c1-29(14-20-13-28-31(15-20)23-7-5-8-24(12-23)33-2)27(32)18-30-16-21-6-3-4-9-25(21)34-26(17-30)22-10-11-35-19-22/h3-13,15,19,26H,14,16-18H2,1-2H3/t26-/m0/s1
InChIKeyJGFXNRUMTOFHEG-SANMLTNESA-N
XLogP4.54
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 26337460) is N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is COc1cccc(-n2cc(CN(C)C(=O)CN3Cc4ccccc4O[C@H](c4ccsc4)C3)cn2)c1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is JGFXNRUMTOFHEG-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-29(14-20-13-28-31(15-20)23-7-5-8-24(12-23)33-2)27(32)18-30-16-21-6-3-4-9-25(21)34-26(17-30)22-10-11-35-19-22/h3-13,15,19,26H,14,16-18H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 26337460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).