2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone

C20H32N4OS — CID 53158498

IUPAC2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(c2nc(CN3CCCC3)cs2)CC1
InChIInChI=1S/C20H32N4OS/c25-19(14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-21-18(16-26-20)15-22-8-4-5-9-22/h16-17H,1-15H2
InChIKeyQBFWYKIMYKTYAZ-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.36
Rot. Bonds5

About 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone

2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone (PubChem CID 53158498) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
PubChem CID53158498
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCN(c2nc(CN3CCCC3)cs2)CC1
InChIInChI=1S/C20H32N4OS/c25-19(14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-21-18(16-26-20)15-22-8-4-5-9-22/h16-17H,1-15H2
InChIKeyQBFWYKIMYKTYAZ-UHFFFAOYSA-N
XLogP3.36
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone (CID 53158498) is 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCN(c2nc(CN3CCCC3)cs2)CC1.
What is the InChIKey of 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone?
The InChIKey is QBFWYKIMYKTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c25-19(14-17-6-2-1-3-7-17)23-10-12-24(13-11-23)20-21-18(16-26-20)15-22-8-4-5-9-22/h16-17H,1-15H2.
What are the key properties of 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone?
2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 376.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53158498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).