N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine

C17H27N5S — CID 20926786

IUPACN-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C17H27N5S/c1-3-20(4-2)14-15-10-9-13-22(15)17-19-18-16(23-17)21-11-7-5-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeyHRQJVKPJAXFVBO-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.55
Rot. Bonds6

About N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine

N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine (PubChem CID 20926786) has the molecular formula C17H27N5S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine
PubChem CID20926786
Molecular FormulaC17H27N5S
Molecular Weight333.50 g/mol
Exact Mass333.20
IUPAC NameN-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C17H27N5S/c1-3-20(4-2)14-15-10-9-13-22(15)17-19-18-16(23-17)21-11-7-5-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeyHRQJVKPJAXFVBO-UHFFFAOYSA-N
XLogP3.55
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine (CID 20926786) is N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1cccn1-c1nnc(N2CCCCCC2)s1.
What is the InChIKey of N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine?
The InChIKey is HRQJVKPJAXFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S/c1-3-20(4-2)14-15-10-9-13-22(15)17-19-18-16(23-17)21-11-7-5-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3.
What are the key properties of N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine?
N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine has a molecular weight of 333.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 20926786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).