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

C18H28N4OS — CID 53158736

IUPAC[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H28N4OS/c23-17(15-5-6-15)21-9-11-22(12-10-21)18-19-16(14-24-18)13-20-7-3-1-2-4-8-20/h14-15H,1-13H2
InChIKeyBTLBMOXFZASPFC-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.58
Rot. Bonds4

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

[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 53158736) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID53158736
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H28N4OS/c23-17(15-5-6-15)21-9-11-22(12-10-21)18-19-16(14-24-18)13-20-7-3-1-2-4-8-20/h14-15H,1-13H2
InChIKeyBTLBMOXFZASPFC-UHFFFAOYSA-N
XLogP2.58
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone (CID 53158736) is [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1.
What is the InChIKey of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is BTLBMOXFZASPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c23-17(15-5-6-15)21-9-11-22(12-10-21)18-19-16(14-24-18)13-20-7-3-1-2-4-8-20/h14-15H,1-13H2.
What are the key properties of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 348.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 53158736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).