[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone

C23H26N4O2S — CID 3857877

IUPAC[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCNCC2)cs1
InChIInChI=1S/C23H26N4O2S/c24-20(22-26-21(16-30-22)23(28)27-12-10-25-11-13-27)14-17-6-8-19(9-7-17)29-15-18-4-2-1-3-5-18/h1-9,16,20,25H,10-15,24H2
InChIKeyJEZZMGDVYYZBSN-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.01
Rot. Bonds7

About [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone

[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (PubChem CID 3857877) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
PubChem CID3857877
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
SMILESNC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCNCC2)cs1
InChIInChI=1S/C23H26N4O2S/c24-20(22-26-21(16-30-22)23(28)27-12-10-25-11-13-27)14-17-6-8-19(9-7-17)29-15-18-4-2-1-3-5-18/h1-9,16,20,25H,10-15,24H2
InChIKeyJEZZMGDVYYZBSN-UHFFFAOYSA-N
XLogP3.01
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone (CID 3857877) is [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is NC(Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)N2CCNCC2)cs1.
What is the InChIKey of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
The InChIKey is JEZZMGDVYYZBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-20(22-26-21(16-30-22)23(28)27-12-10-25-11-13-27)14-17-6-8-19(9-7-17)29-15-18-4-2-1-3-5-18/h1-9,16,20,25H,10-15,24H2.
What are the key properties of [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone?
[2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone has a molecular weight of 422.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 3857877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).