4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide

C18H22N2OS — CID 18165907

IUPAC4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide
SMILESC#CC(CC)(CC)NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C18H22N2OS/c1-4-18(5-2,6-3)20-16(21)12-9-13-17-19-14-10-7-8-11-15(14)22-17/h1,7-8,10-11H,5-6,9,12-13H2,2-3H3,(H,20,21)
InChIKeyBDJJPQQRYJWXFJ-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.93
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide

4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide (PubChem CID 18165907) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide
PubChem CID18165907
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide
SMILESC#CC(CC)(CC)NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C18H22N2OS/c1-4-18(5-2,6-3)20-16(21)12-9-13-17-19-14-10-7-8-11-15(14)22-17/h1,7-8,10-11H,5-6,9,12-13H2,2-3H3,(H,20,21)
InChIKeyBDJJPQQRYJWXFJ-UHFFFAOYSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-2-methylbutanoic acid
CID 119199158
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
CID 16565359
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
4-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 51151121
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide (CID 18165907) is 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide is C#CC(CC)(CC)NC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide?
The InChIKey is BDJJPQQRYJWXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-18(5-2,6-3)20-16(21)12-9-13-17-19-14-10-7-8-11-15(14)22-17/h1,7-8,10-11H,5-6,9,12-13H2,2-3H3,(H,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide?
4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide has a molecular weight of 314.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(3-ethylpent-1-yn-3-yl)butanamide is sourced from PubChem (CID 18165907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).