N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide

C22H17ClN4O2S — CID 162746689

IUPACN-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccc2ncsc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
InChIInChI=1S/C22H17ClN4O2S/c1-14(28)27(17-6-7-19-20(12-17)30-13-25-19)21-11-16(8-9-24-21)26-22(29)10-15-4-2-3-5-18(15)23/h2-9,11-13H,10H2,1H3,(H,24,26,29)
InChIKeyDKFJSNVNVRGJCK-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.21
Rot. Bonds5

About N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide

N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide (PubChem CID 162746689) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide
PubChem CID162746689
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC NameN-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccc2ncsc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
InChIInChI=1S/C22H17ClN4O2S/c1-14(28)27(17-6-7-19-20(12-17)30-13-25-19)21-11-16(8-9-24-21)26-22(29)10-15-4-2-3-5-18(15)23/h2-9,11-13H,10H2,1H3,(H,24,26,29)
InChIKeyDKFJSNVNVRGJCK-UHFFFAOYSA-N
XLogP5.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide (CID 162746689) is N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide is CC(=O)N(c1ccc2ncsc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1.
What is the InChIKey of N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is DKFJSNVNVRGJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-14(28)27(17-6-7-19-20(12-17)30-13-25-19)21-11-16(8-9-24-21)26-22(29)10-15-4-2-3-5-18(15)23/h2-9,11-13H,10H2,1H3,(H,24,26,29).
What are the key properties of N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide?
N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 436.92 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(1,3-benzothiazol-6-yl)amino]-4-pyridinyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 162746689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).