4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole

C20H26N4O2S — CID 73387603

IUPAC4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(CN2CCN(C3CCCCC3)CC2)cs1
InChIInChI=1S/C20H26N4O2S/c25-24(26)19-9-5-4-8-18(19)20-21-16(15-27-20)14-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h4-5,8-9,15,17H,1-3,6-7,10-14H2
InChIKeyMBKOUFWQFDSDSM-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.17
Rot. Bonds5

About 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole

4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole (PubChem CID 73387603) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole
PubChem CID73387603
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccccc1-c1nc(CN2CCN(C3CCCCC3)CC2)cs1
InChIInChI=1S/C20H26N4O2S/c25-24(26)19-9-5-4-8-18(19)20-21-16(15-27-20)14-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h4-5,8-9,15,17H,1-3,6-7,10-14H2
InChIKeyMBKOUFWQFDSDSM-UHFFFAOYSA-N
XLogP4.17
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole?
The IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole (CID 73387603) is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1ccccc1-c1nc(CN2CCN(C3CCCCC3)CC2)cs1.
What is the InChIKey of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole?
The InChIKey is MBKOUFWQFDSDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-24(26)19-9-5-4-8-18(19)20-21-16(15-27-20)14-22-10-12-23(13-11-22)17-6-2-1-3-7-17/h4-5,8-9,15,17H,1-3,6-7,10-14H2.
What are the key properties of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole?
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole has a molecular weight of 386.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 73387603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).