4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide

C27H27FN4OS — CID 11684314

IUPAC4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCN(CCN1CCCC1)c1nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2s1
InChIInChI=1S/C27H27FN4OS/c1-31(16-17-32-14-2-3-15-32)27-30-24-13-12-23(18-25(24)34-27)29-26(33)21-6-4-19(5-7-21)20-8-10-22(28)11-9-20/h4-13,18H,2-3,14-17H2,1H3,(H,29,33)
InChIKeyRIACNWLBDGUXRR-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.89
Rot. Bonds7

About 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide

4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 11684314) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide
PubChem CID11684314
Molecular FormulaC27H27FN4OS
Molecular Weight474.61 g/mol
Exact Mass474.19
IUPAC Name4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide
SMILESCN(CCN1CCCC1)c1nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2s1
InChIInChI=1S/C27H27FN4OS/c1-31(16-17-32-14-2-3-15-32)27-30-24-13-12-23(18-25(24)34-27)29-26(33)21-6-4-19(5-7-21)20-8-10-22(28)11-9-20/h4-13,18H,2-3,14-17H2,1H3,(H,29,33)
InChIKeyRIACNWLBDGUXRR-UHFFFAOYSA-N
XLogP5.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide (CID 11684314) is 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide is CN(CCN1CCCC1)c1nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2s1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is RIACNWLBDGUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c1-31(16-17-32-14-2-3-15-32)27-30-24-13-12-23(18-25(24)34-27)29-26(33)21-6-4-19(5-7-21)20-8-10-22(28)11-9-20/h4-13,18H,2-3,14-17H2,1H3,(H,29,33).
What are the key properties of 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide?
4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 474.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 11684314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).