4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H23N3O3S — CID 55715827

IUPAC4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1
InChIInChI=1S/C25H23N3O3S/c26-17-18-2-5-20(6-3-18)27-10-1-11-28(13-12-27)25(29)24-9-8-23(32-24)19-4-7-21-22(16-19)31-15-14-30-21/h2-9,16H,1,10-15H2
InChIKeyPYYNVLDMYMPKMY-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.41
Rot. Bonds3

About 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715827) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715827
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1
InChIInChI=1S/C25H23N3O3S/c26-17-18-2-5-20(6-3-18)27-10-1-11-28(13-12-27)25(29)24-9-8-23(32-24)19-4-7-21-22(16-19)31-15-14-30-21/h2-9,16H,1,10-15H2
InChIKeyPYYNVLDMYMPKMY-UHFFFAOYSA-N
XLogP4.41
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715827) is 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccc(-c4ccc5c(c4)OCCO5)s3)CC2)cc1.
What is the InChIKey of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is PYYNVLDMYMPKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c26-17-18-2-5-20(6-3-18)27-10-1-11-28(13-12-27)25(29)24-9-8-23(32-24)19-4-7-21-22(16-19)31-15-14-30-21/h2-9,16H,1,10-15H2.
What are the key properties of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 445.54 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).