azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone

C19H28N6OS — CID 20937035

IUPACazepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)N3CCCCCC3)s2)CC1
InChIInChI=1S/C19H28N6OS/c1-2-22-12-14-24(15-13-22)18-20-21-19(27-18)25-11-7-8-16(25)17(26)23-9-5-3-4-6-10-23/h7-8,11H,2-6,9-10,12-15H2,1H3
InChIKeyOYAXPIOVQMWBRP-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.49
Rot. Bonds4

About azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone

azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone (PubChem CID 20937035) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
PubChem CID20937035
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Nameazepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
SMILESCCN1CCN(c2nnc(-n3cccc3C(=O)N3CCCCCC3)s2)CC1
InChIInChI=1S/C19H28N6OS/c1-2-22-12-14-24(15-13-22)18-20-21-19(27-18)25-11-7-8-16(25)17(26)23-9-5-3-4-6-10-23/h7-8,11H,2-6,9-10,12-15H2,1H3
InChIKeyOYAXPIOVQMWBRP-UHFFFAOYSA-N
XLogP2.49
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone (CID 20937035) is azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone is CCN1CCN(c2nnc(-n3cccc3C(=O)N3CCCCCC3)s2)CC1.
What is the InChIKey of azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone?
The InChIKey is OYAXPIOVQMWBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-2-22-12-14-24(15-13-22)18-20-21-19(27-18)25-11-7-8-16(25)17(26)23-9-5-3-4-6-10-23/h7-8,11H,2-6,9-10,12-15H2,1H3.
What are the key properties of azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone?
azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone has a molecular weight of 388.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone is sourced from PubChem (CID 20937035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).