4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide

C12H15N3OS — CID 60864154

IUPAC4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
SMILESCc1ccc2sc(NCCCC(N)=O)nc2c1
InChIInChI=1S/C12H15N3OS/c1-8-4-5-10-9(7-8)15-12(17-10)14-6-2-3-11(13)16/h4-5,7H,2-3,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUYFLLAMWZKTUIX-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.28
Rot. Bonds5

About 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide

4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide (PubChem CID 60864154) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
PubChem CID60864154
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
SMILESCc1ccc2sc(NCCCC(N)=O)nc2c1
InChIInChI=1S/C12H15N3OS/c1-8-4-5-10-9(7-8)15-12(17-10)14-6-2-3-11(13)16/h4-5,7H,2-3,6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyUYFLLAMWZKTUIX-UHFFFAOYSA-N
XLogP2.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
CID 60648615
2-[2-[(5-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]acetamide
CID 106240152
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
N-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-benzothiazol-2-amine
CID 43213712
6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide?
The IUPAC name of 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide (CID 60864154) is 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide.
What is the SMILES notation for 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide?
The canonical SMILES for 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide is Cc1ccc2sc(NCCCC(N)=O)nc2c1.
What is the InChIKey of 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide?
The InChIKey is UYFLLAMWZKTUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-4-5-10-9(7-8)15-12(17-10)14-6-2-3-11(13)16/h4-5,7H,2-3,6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide?
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide has a molecular weight of 249.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide is sourced from PubChem (CID 60864154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).