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

C18H30N4OS — CID 53158735

IUPAC1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H30N4OS/c1-2-7-17(23)21-10-12-22(13-11-21)18-19-16(15-24-18)14-20-8-5-3-4-6-9-20/h15H,2-14H2,1H3
InChIKeyYLIPWGSSHFFZKR-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.97
Rot. Bonds5

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

1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 53158735) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one
PubChem CID53158735
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H30N4OS/c1-2-7-17(23)21-10-12-22(13-11-21)18-19-16(15-24-18)14-20-8-5-3-4-6-9-20/h15H,2-14H2,1H3
InChIKeyYLIPWGSSHFFZKR-UHFFFAOYSA-N
XLogP2.97
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one (CID 53158735) is 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is YLIPWGSSHFFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-2-7-17(23)21-10-12-22(13-11-21)18-19-16(15-24-18)14-20-8-5-3-4-6-9-20/h15H,2-14H2,1H3.
What are the key properties of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one?
1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 350.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 53158735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).