N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C21H17ClN4OS — CID 122185878

IUPACN-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NCc4ccccc4)c3)cc2s1
InChIInChI=1S/C21H17ClN4OS/c1-13(27)25-21-26-17-8-7-15(10-19(17)28-21)16-9-18(20(22)24-12-16)23-11-14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3,(H,25,26,27)
InChIKeyLMMYZDOSQIYPHS-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.58
Rot. Bonds5

About N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122185878) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID122185878
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC NameN-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NCc4ccccc4)c3)cc2s1
InChIInChI=1S/C21H17ClN4OS/c1-13(27)25-21-26-17-8-7-15(10-19(17)28-21)16-9-18(20(22)24-12-16)23-11-14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3,(H,25,26,27)
InChIKeyLMMYZDOSQIYPHS-UHFFFAOYSA-N
XLogP5.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 122185878) is N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NCc4ccccc4)c3)cc2s1.
What is the InChIKey of N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is LMMYZDOSQIYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-13(27)25-21-26-17-8-7-15(10-19(17)28-21)16-9-18(20(22)24-12-16)23-11-14-5-3-2-4-6-14/h2-10,12,23H,11H2,1H3,(H,25,26,27).
What are the key properties of N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(benzylamino)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122185878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).