[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone

C25H29ClN4OS — CID 166636638

IUPAC[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(Nc2nc3ccccc3s2)ccc(Cl)c1CN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C25H29ClN4OS/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)20(26)10-11-21(17)27-25-28-22-8-4-5-9-23(22)32-25/h4-5,8-11,18H,2-3,6-7,12-16H2,1H3,(H,27,28)
InChIKeyRFEQGDKFYFYIIY-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.84
Rot. Bonds5

About [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone

[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 166636638) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
PubChem CID166636638
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone
SMILESCc1c(Nc2nc3ccccc3s2)ccc(Cl)c1CN1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C25H29ClN4OS/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)20(26)10-11-21(17)27-25-28-22-8-4-5-9-23(22)32-25/h4-5,8-11,18H,2-3,6-7,12-16H2,1H3,(H,27,28)
InChIKeyRFEQGDKFYFYIIY-UHFFFAOYSA-N
XLogP5.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone (CID 166636638) is [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone is Cc1c(Nc2nc3ccccc3s2)ccc(Cl)c1CN1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is RFEQGDKFYFYIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-17-19(16-29-12-14-30(15-13-29)24(31)18-6-2-3-7-18)20(26)10-11-21(17)27-25-28-22-8-4-5-9-23(22)32-25/h4-5,8-11,18H,2-3,6-7,12-16H2,1H3,(H,27,28).
What are the key properties of [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone?
[4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 469.05 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,3-benzothiazol-2-ylamino)-6-chloro-2-methylphenyl]methyl]piperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 166636638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).