[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H32N6O3S — CID 20887471

IUPAC[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C26H32N6O3S/c1-3-22-23(20-7-5-19(2)6-8-20)36(34,35)29-24(22)30-13-9-21(10-14-30)25(33)31-15-17-32(18-16-31)26-27-11-4-12-28-26/h4-8,11-12,21H,3,9-10,13-18H2,1-2H3
InChIKeyHHJSUXJHVHUWTC-UHFFFAOYSA-N
MW508.65 g/mol
LogP2.71
Rot. Bonds4

About [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 20887471) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID20887471
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C26H32N6O3S/c1-3-22-23(20-7-5-19(2)6-8-20)36(34,35)29-24(22)30-13-9-21(10-14-30)25(33)31-15-17-32(18-16-31)26-27-11-4-12-28-26/h4-8,11-12,21H,3,9-10,13-18H2,1-2H3
InChIKeyHHJSUXJHVHUWTC-UHFFFAOYSA-N
XLogP2.71
TPSA99.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 20887471) is [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HHJSUXJHVHUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-3-22-23(20-7-5-19(2)6-8-20)36(34,35)29-24(22)30-13-9-21(10-14-30)25(33)31-15-17-32(18-16-31)26-27-11-4-12-28-26/h4-8,11-12,21H,3,9-10,13-18H2,1-2H3.
What are the key properties of [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 508.65 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 20887471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).