4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

C21H22F2N4O2S — CID 171420372

IUPAC4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN1CCN(c2cc(F)c(C(=O)Nc3nc4c(OC)cccc4s3)c(F)c2)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-3-26-7-9-27(10-8-26)13-11-14(22)18(15(23)12-13)20(28)25-21-24-19-16(29-2)5-4-6-17(19)30-21/h4-6,11-12H,3,7-10H2,1-2H3,(H,24,25,28)
InChIKeyMSGUZQPFDKWZBW-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.98
Rot. Bonds5

About 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide

4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 171420372) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID171420372
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCN1CCN(c2cc(F)c(C(=O)Nc3nc4c(OC)cccc4s3)c(F)c2)CC1
InChIInChI=1S/C21H22F2N4O2S/c1-3-26-7-9-27(10-8-26)13-11-14(22)18(15(23)12-13)20(28)25-21-24-19-16(29-2)5-4-6-17(19)30-21/h4-6,11-12H,3,7-10H2,1-2H3,(H,24,25,28)
InChIKeyMSGUZQPFDKWZBW-UHFFFAOYSA-N
XLogP3.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 171420372) is 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is CCN1CCN(c2cc(F)c(C(=O)Nc3nc4c(OC)cccc4s3)c(F)c2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is MSGUZQPFDKWZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-3-26-7-9-27(10-8-26)13-11-14(22)18(15(23)12-13)20(28)25-21-24-19-16(29-2)5-4-6-17(19)30-21/h4-6,11-12H,3,7-10H2,1-2H3,(H,24,25,28).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 432.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 171420372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).