1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

C22H26N4OS — CID 91887697

IUPAC1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccsc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C22H26N4OS/c1-16-4-5-19(12-17(16)2)20-14-21(24-23-20)25-7-3-8-26(10-9-25)22(27)13-18-6-11-28-15-18/h4-6,11-12,14-15H,3,7-10,13H2,1-2H3,(H,23,24)
InChIKeyXUXSKWKHQNHXRA-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone

1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (PubChem CID 91887697) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
PubChem CID91887697
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccsc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C22H26N4OS/c1-16-4-5-19(12-17(16)2)20-14-21(24-23-20)25-7-3-8-26(10-9-25)22(27)13-18-6-11-28-15-18/h4-6,11-12,14-15H,3,7-10,13H2,1-2H3,(H,23,24)
InChIKeyXUXSKWKHQNHXRA-UHFFFAOYSA-N
XLogP4.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone (CID 91887697) is 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is Cc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccsc4)CC3)n[nH]2)cc1C.
What is the InChIKey of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is XUXSKWKHQNHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-4-5-19(12-17(16)2)20-14-21(24-23-20)25-7-3-8-26(10-9-25)22(27)13-18-6-11-28-15-18/h4-6,11-12,14-15H,3,7-10,13H2,1-2H3,(H,23,24).
What are the key properties of 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone?
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 394.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91887697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).