1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol

C20H24N4OS — CID 72889720

IUPAC1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
SMILESOC1CN(Cc2ccccc2)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C20H24N4OS/c25-17-13-23(12-16-4-2-1-3-5-16)10-11-24(14-17)15-18-6-7-20(26-18)19-8-9-21-22-19/h1-9,17,25H,10-15H2,(H,21,22)
InChIKeyLUAKRNONSBUVPW-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.82
Rot. Bonds5

About 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol

1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol (PubChem CID 72889720) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
PubChem CID72889720
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
SMILESOC1CN(Cc2ccccc2)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C20H24N4OS/c25-17-13-23(12-16-4-2-1-3-5-16)10-11-24(14-17)15-18-6-7-20(26-18)19-8-9-21-22-19/h1-9,17,25H,10-15H2,(H,21,22)
InChIKeyLUAKRNONSBUVPW-UHFFFAOYSA-N
XLogP2.82
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The IUPAC name of 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol (CID 72889720) is 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol is OC1CN(Cc2ccccc2)CCN(Cc2ccc(-c3ccn[nH]3)s2)C1.
What is the InChIKey of 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The InChIKey is LUAKRNONSBUVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c25-17-13-23(12-16-4-2-1-3-5-16)10-11-24(14-17)15-18-6-7-20(26-18)19-8-9-21-22-19/h1-9,17,25H,10-15H2,(H,21,22).
What are the key properties of 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol has a molecular weight of 368.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72889720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).