[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C21H28N4O3S2 — CID 36872834

IUPAC[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nccs4)CC3)CC2)cc1C
InChIInChI=1S/C21H28N4O3S2/c1-16-3-4-19(15-17(16)2)30(27,28)25-8-5-18(6-9-25)20(26)23-10-12-24(13-11-23)21-22-7-14-29-21/h3-4,7,14-15,18H,5-6,8-13H2,1-2H3
InChIKeyNREIFCRARXZSOU-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.51
Rot. Bonds4

About [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 36872834) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID36872834
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nccs4)CC3)CC2)cc1C
InChIInChI=1S/C21H28N4O3S2/c1-16-3-4-19(15-17(16)2)30(27,28)25-8-5-18(6-9-25)20(26)23-10-12-24(13-11-23)21-22-7-14-29-21/h3-4,7,14-15,18H,5-6,8-13H2,1-2H3
InChIKeyNREIFCRARXZSOU-UHFFFAOYSA-N
XLogP2.51
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 36872834) is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4nccs4)CC3)CC2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is NREIFCRARXZSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-16-3-4-19(15-17(16)2)30(27,28)25-8-5-18(6-9-25)20(26)23-10-12-24(13-11-23)21-22-7-14-29-21/h3-4,7,14-15,18H,5-6,8-13H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 448.61 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 36872834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).