3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide

C24H29N3O3S — CID 55801679

IUPAC3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C24H29N3O3S/c1-2-30-16-8-15-25-24(29)18-9-7-10-19(17-18)26-22(28)13-5-6-14-23-27-20-11-3-4-12-21(20)31-23/h3-4,7,9-12,17H,2,5-6,8,13-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyCKBHQBWFNZKINL-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.80
Rot. Bonds12

About 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide (PubChem CID 55801679) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide
PubChem CID55801679
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C24H29N3O3S/c1-2-30-16-8-15-25-24(29)18-9-7-10-19(17-18)26-22(28)13-5-6-14-23-27-20-11-3-4-12-21(20)31-23/h3-4,7,9-12,17H,2,5-6,8,13-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyCKBHQBWFNZKINL-UHFFFAOYSA-N
XLogP4.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 53030354
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
CID 55801680
4-(1,3-benzothiazol-2-yl)-N-[[3-(butanoylamino)phenyl]methyl]butanamide
CID 55782553
4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
5-(1,3-benzothiazol-2-yl)-N-(3,5-difluorophenyl)pentanamide
CID 24530018
3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(3-ethoxypropyl)benzamide
CID 55801610
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide (CID 55801679) is 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(NC(=O)CCCCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide?
The InChIKey is CKBHQBWFNZKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-2-30-16-8-15-25-24(29)18-9-7-10-19(17-18)26-22(28)13-5-6-14-23-27-20-11-3-4-12-21(20)31-23/h3-4,7,9-12,17H,2,5-6,8,13-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide?
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide has a molecular weight of 439.58 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 55801679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).