[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C21H28N4O2S — CID 24817720

IUPAC[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1
InChIInChI=1S/C21H28N4O2S/c1-16-22-18(15-28-16)21(26)25-9-5-6-17(14-25)23-10-12-24(13-11-23)19-7-3-4-8-20(19)27-2/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3
InChIKeyDKMWIMYQDZKLEU-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.89
Rot. Bonds4

About [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 24817720) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID24817720
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1
InChIInChI=1S/C21H28N4O2S/c1-16-22-18(15-28-16)21(26)25-9-5-6-17(14-25)23-10-12-24(13-11-23)19-7-3-4-8-20(19)27-2/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3
InChIKeyDKMWIMYQDZKLEU-UHFFFAOYSA-N
XLogP2.89
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 24817720) is [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is COc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C)n3)C2)CC1.
What is the InChIKey of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is DKMWIMYQDZKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-22-18(15-28-16)21(26)25-9-5-6-17(14-25)23-10-12-24(13-11-23)19-7-3-4-8-20(19)27-2/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3.
What are the key properties of [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 400.55 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24817720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).