1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde

C13H16N4OS — CID 50742382

IUPAC1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C13H16N4OS/c18-10-11-6-5-9-17(11)13-15-14-12(19-13)16-7-3-1-2-4-8-16/h5-6,9-10H,1-4,7-8H2
InChIKeyMLDPVXBESHOBQB-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.52
Rot. Bonds3

About 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde (PubChem CID 50742382) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
PubChem CID50742382
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C13H16N4OS/c18-10-11-6-5-9-17(11)13-15-14-12(19-13)16-7-3-1-2-4-8-16/h5-6,9-10H,1-4,7-8H2
InChIKeyMLDPVXBESHOBQB-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde (CID 50742382) is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde is O=Cc1cccn1-c1nnc(N2CCCCCC2)s1.
What is the InChIKey of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is MLDPVXBESHOBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-10-11-6-5-9-17(11)13-15-14-12(19-13)16-7-3-1-2-4-8-16/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde?
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 276.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 50742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).