3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one

C15H24N4OS — CID 42934918

IUPAC3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one
SMILESCc1nc(CN2CCN(C3CCCCNC3=O)CC2)cs1
InChIInChI=1S/C15H24N4OS/c1-12-17-13(11-21-12)10-18-6-8-19(9-7-18)14-4-2-3-5-16-15(14)20/h11,14H,2-10H2,1H3,(H,16,20)
InChIKeyCTAVXBABNNUDEM-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.24
Rot. Bonds3

About 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one

3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one (PubChem CID 42934918) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one
PubChem CID42934918
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one
SMILESCc1nc(CN2CCN(C3CCCCNC3=O)CC2)cs1
InChIInChI=1S/C15H24N4OS/c1-12-17-13(11-21-12)10-18-6-8-19(9-7-18)14-4-2-3-5-16-15(14)20/h11,14H,2-10H2,1H3,(H,16,20)
InChIKeyCTAVXBABNNUDEM-UHFFFAOYSA-N
XLogP1.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one (CID 42934918) is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one is Cc1nc(CN2CCN(C3CCCCNC3=O)CC2)cs1.
What is the InChIKey of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one?
The InChIKey is CTAVXBABNNUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-12-17-13(11-21-12)10-18-6-8-19(9-7-18)14-4-2-3-5-16-15(14)20/h11,14H,2-10H2,1H3,(H,16,20).
What are the key properties of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one?
3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one has a molecular weight of 308.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 42934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).