N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide

C17H20N4OS — CID 118770019

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCCCc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H20N4OS/c1-21-12-13(11-19-21)8-9-16(22)18-10-4-7-17-20-14-5-2-3-6-15(14)23-17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,22)
InChIKeyFKWAMHCGWXCAIW-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.71
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 118770019) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID118770019
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCCCc2nc3ccccc3s2)cn1
InChIInChI=1S/C17H20N4OS/c1-21-12-13(11-19-21)8-9-16(22)18-10-4-7-17-20-14-5-2-3-6-15(14)23-17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,22)
InChIKeyFKWAMHCGWXCAIW-UHFFFAOYSA-N
XLogP2.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(1,3-dimethylpyrazol-4-yl)propanamide
CID 71983746
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 38900942
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 131909871
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 118770019) is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)NCCCc2nc3ccccc3s2)cn1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is FKWAMHCGWXCAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-21-12-13(11-19-21)8-9-16(22)18-10-4-7-17-20-14-5-2-3-6-15(14)23-17/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,18,22).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 328.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 118770019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).