N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide

C23H20ClFN4OS — CID 91310895

IUPACN-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1
InChIInChI=1S/C23H20ClFN4OS/c1-29(2)13-22(30)28-21-10-8-16(12-26-21)23(25,17-5-3-4-6-18(17)24)15-7-9-19-20(11-15)31-14-27-19/h3-12,14H,13H2,1-2H3,(H,26,28,30)
InChIKeyNAFXPEQVOGQCLY-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.11
Rot. Bonds6

About N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 91310895) has the molecular formula C23H20ClFN4OS and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide
PubChem CID91310895
Molecular FormulaC23H20ClFN4OS
Molecular Weight454.96 g/mol
Exact Mass454.10
IUPAC NameN-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1ccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1
InChIInChI=1S/C23H20ClFN4OS/c1-29(2)13-22(30)28-21-10-8-16(12-26-21)23(25,17-5-3-4-6-18(17)24)15-7-9-19-20(11-15)31-14-27-19/h3-12,14H,13H2,1-2H3,(H,26,28,30)
InChIKeyNAFXPEQVOGQCLY-UHFFFAOYSA-N
XLogP5.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide (CID 91310895) is N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1ccc(C(F)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1.
What is the InChIKey of N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
The InChIKey is NAFXPEQVOGQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4OS/c1-29(2)13-22(30)28-21-10-8-16(12-26-21)23(25,17-5-3-4-6-18(17)24)15-7-9-19-20(11-15)31-14-27-19/h3-12,14H,13H2,1-2H3,(H,26,28,30).
What are the key properties of N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide?
N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 454.96 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]-2-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 91310895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).