2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole

C16H28N4S — CID 82191395

IUPAC2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole
SMILESc1nc(CCN2CCCCCC2)sc1CN1CCNCC1
InChIInChI=1S/C16H28N4S/c1-2-4-9-19(8-3-1)10-5-16-18-13-15(21-16)14-20-11-6-17-7-12-20/h13,17H,1-12,14H2
InChIKeyIAQYHMWQOPEQJM-UHFFFAOYSA-N
MW308.50 g/mol
LogP1.97
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole

2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole (PubChem CID 82191395) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole
PubChem CID82191395
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole
SMILESc1nc(CCN2CCCCCC2)sc1CN1CCNCC1
InChIInChI=1S/C16H28N4S/c1-2-4-9-19(8-3-1)10-5-16-18-13-15(21-16)14-20-11-6-17-7-12-20/h13,17H,1-12,14H2
InChIKeyIAQYHMWQOPEQJM-UHFFFAOYSA-N
XLogP1.97
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole (CID 82191395) is 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole is c1nc(CCN2CCCCCC2)sc1CN1CCNCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole?
The InChIKey is IAQYHMWQOPEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-2-4-9-19(8-3-1)10-5-16-18-13-15(21-16)14-20-11-6-17-7-12-20/h13,17H,1-12,14H2.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole?
2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole has a molecular weight of 308.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-5-(piperazin-1-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 82191395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).