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

C21H22N4O3S — CID 53180956

IUPAC1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc4c(c3)OCO4)[nH]n2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(12-16-3-1-10-29-16)25-7-2-6-24(8-9-25)20-13-17(22-23-20)15-4-5-18-19(11-15)28-14-27-18/h1,3-5,10-11,13H,2,6-9,12,14H2,(H,22,23)
InChIKeyGBUBTOWTZKKIDN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.15
Rot. Bonds4

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

1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 53180956) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID53180956
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc4c(c3)OCO4)[nH]n2)CC1
InChIInChI=1S/C21H22N4O3S/c26-21(12-16-3-1-10-29-16)25-7-2-6-24(8-9-25)20-13-17(22-23-20)15-4-5-18-19(11-15)28-14-27-18/h1,3-5,10-11,13H,2,6-9,12,14H2,(H,22,23)
InChIKeyGBUBTOWTZKKIDN-UHFFFAOYSA-N
XLogP3.15
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 91904679
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine
CID 56771406
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 154581669
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperidin-3-amine
CID 56771507
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 53180956) is 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(c2cc(-c3ccc4c(c3)OCO4)[nH]n2)CC1.
What is the InChIKey of 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is GBUBTOWTZKKIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21(12-16-3-1-10-29-16)25-7-2-6-24(8-9-25)20-13-17(22-23-20)15-4-5-18-19(11-15)28-14-27-18/h1,3-5,10-11,13H,2,6-9,12,14H2,(H,22,23).
What are the key properties of 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 410.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53180956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).