cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone

C25H33N5O2S — CID 166628086

IUPACcyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC/C2=N\O
InChIInChI=1S/C25H33N5O2S/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(28-32)10-5-11-22(23)33-25/h4,8-9,18,32H,2-3,5-7,10-16H2,1H3,(H,26,27)/b28-21+
InChIKeyICTVMUIVBRMGRN-SGWCAAJKSA-N
MW467.64 g/mol
LogP4.54
Rot. Bonds5

About cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone

cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone (PubChem CID 166628086) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone
PubChem CID166628086
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Namecyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC/C2=N\O
InChIInChI=1S/C25H33N5O2S/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(28-32)10-5-11-22(23)33-25/h4,8-9,18,32H,2-3,5-7,10-16H2,1H3,(H,26,27)/b28-21+
InChIKeyICTVMUIVBRMGRN-SGWCAAJKSA-N
XLogP4.54
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone (CID 166628086) is cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone is Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCC/C2=N\O.
What is the InChIKey of cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ICTVMUIVBRMGRN-SGWCAAJKSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(28-32)10-5-11-22(23)33-25/h4,8-9,18,32H,2-3,5-7,10-16H2,1H3,(H,26,27)/b28-21+.
What are the key properties of cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone?
cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 467.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[[3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1,3-benzothiazol-2-yl]amino]-2-methylphenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 166628086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).