2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide

C19H25N5OS — CID 154823431

IUPAC2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1CCCCc1nc2ccccc2s1
InChIInChI=1S/C19H25N5OS/c1-2-3-12-24-18(22-17(23-24)13-16(20)25)10-6-7-11-19-21-14-8-4-5-9-15(14)26-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H2,20,25)
InChIKeyBZVRRDZRZJEKEK-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.28
Rot. Bonds10

About 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide

2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 154823431) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide
PubChem CID154823431
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1CCCCc1nc2ccccc2s1
InChIInChI=1S/C19H25N5OS/c1-2-3-12-24-18(22-17(23-24)13-16(20)25)10-6-7-11-19-21-14-8-4-5-9-15(14)26-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H2,20,25)
InChIKeyBZVRRDZRZJEKEK-UHFFFAOYSA-N
XLogP3.28
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
1-[5-[3-(1,3-benzothiazol-2-yl)propyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]ethanol
CID 146046723
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-(1,3-benzothiazol-2-yl)-N-ethylbutanamide
CID 29310138
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
CID 60546140
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide (CID 154823431) is 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1CCCCc1nc2ccccc2s1.
What is the InChIKey of 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is BZVRRDZRZJEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-2-3-12-24-18(22-17(23-24)13-16(20)25)10-6-7-11-19-21-14-8-4-5-9-15(14)26-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H2,20,25).
What are the key properties of 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide?
2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 371.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,3-benzothiazol-2-yl)butyl]-1-butyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 154823431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).