N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide

C17H18N2OS2 — CID 38901273

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NCCCc2nc3ccccc3s2)c(C)s1
InChIInChI=1S/C17H18N2OS2/c1-11-10-13(12(2)21-11)17(20)18-9-5-8-16-19-14-6-3-4-7-15(14)22-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,20)
InChIKeyBPFORUZCXOZIAS-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.34
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide (PubChem CID 38901273) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
PubChem CID38901273
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide
SMILESCc1cc(C(=O)NCCCc2nc3ccccc3s2)c(C)s1
InChIInChI=1S/C17H18N2OS2/c1-11-10-13(12(2)21-11)17(20)18-9-5-8-16-19-14-6-3-4-7-15(14)22-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,20)
InChIKeyBPFORUZCXOZIAS-UHFFFAOYSA-N
XLogP4.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-5-chloro-2-hydroxybenzamide
CID 43069942
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-bromo-2-fluorobenzamide
CID 46426520
N-[3-(1,3-benzothiazol-2-yl)propyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38900912
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-chloro-5-(methylsulfamoyl)benzamide
CID 55492533
N-[3-(1,3-benzothiazol-2-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 38901082
N-[3-(1,3-benzothiazol-2-yl)propyl]pyrazine-2-carboxamide
CID 46426584
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41247806
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methoxyphenyl)acetamide
CID 46426483
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide (CID 38901273) is N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide is Cc1cc(C(=O)NCCCc2nc3ccccc3s2)c(C)s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide?
The InChIKey is BPFORUZCXOZIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-11-10-13(12(2)21-11)17(20)18-9-5-8-16-19-14-6-3-4-7-15(14)22-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide has a molecular weight of 330.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-2,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 38901273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).