2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C25H32N4O2S — CID 166631149

IUPAC2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2=O
InChIInChI=1S/C25H32N4O2S/c1-17-19(16-28-12-14-29(15-13-28)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(30)10-5-11-22(23)32-25/h4,8-9,18H,2-3,5-7,10-16H2,1H3,(H,26,27)
InChIKeyQEQJJZIJNRYPBF-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.55
Rot. Bonds5

About 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 166631149) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID166631149
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2=O
InChIInChI=1S/C25H32N4O2S/c1-17-19(16-28-12-14-29(15-13-28)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(30)10-5-11-22(23)32-25/h4,8-9,18H,2-3,5-7,10-16H2,1H3,(H,26,27)
InChIKeyQEQJJZIJNRYPBF-UHFFFAOYSA-N
XLogP4.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 166631149) is 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is QEQJJZIJNRYPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-17-19(16-28-12-14-29(15-13-28)24(31)18-6-2-3-7-18)8-4-9-20(17)26-25-27-23-21(30)10-5-11-22(23)32-25/h4,8-9,18H,2-3,5-7,10-16H2,1H3,(H,26,27).
What are the key properties of 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 452.62 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-2-methylanilino]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 166631149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).