N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide

C17H18N4OS — CID 51089603

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
SMILESCc1ccc(CC(=O)NCCNc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4OS/c1-12-6-7-13(11-20-12)10-16(22)18-8-9-19-17-21-14-4-2-3-5-15(14)23-17/h2-7,11H,8-10H2,1H3,(H,18,22)(H,19,21)
InChIKeyMJRUKOSOWBHWLP-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.77
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide (PubChem CID 51089603) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
PubChem CID51089603
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
SMILESCc1ccc(CC(=O)NCCNc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H18N4OS/c1-12-6-7-13(11-20-12)10-16(22)18-8-9-19-17-21-14-4-2-3-5-15(14)23-17/h2-7,11H,8-10H2,1H3,(H,18,22)(H,19,21)
InChIKeyMJRUKOSOWBHWLP-UHFFFAOYSA-N
XLogP2.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
1-(1,3-benzothiazol-2-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 113457171
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
CID 55886169
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 47027911
N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide (CID 51089603) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide is Cc1ccc(CC(=O)NCCNc2nc3ccccc3s2)cn1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide?
The InChIKey is MJRUKOSOWBHWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-6-7-13(11-20-12)10-16(22)18-8-9-19-17-21-14-4-2-3-5-15(14)23-17/h2-7,11H,8-10H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide has a molecular weight of 326.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide is sourced from PubChem (CID 51089603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).