4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide

C21H31N3OS — CID 51951906

IUPAC4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
SMILESC[C@H]1C[C@H](C)CN(CCCNC(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C21H31N3OS/c1-16-13-17(2)15-24(14-16)12-6-11-22-20(25)9-5-10-21-23-18-7-3-4-8-19(18)26-21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyUOMLMFBWHHTDPJ-IRXDYDNUSA-N
MW373.57 g/mol
LogP4.10
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide (PubChem CID 51951906) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
PubChem CID51951906
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
SMILESC[C@H]1C[C@H](C)CN(CCCNC(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C21H31N3OS/c1-16-13-17(2)15-24(14-16)12-6-11-22-20(25)9-5-10-21-23-18-7-3-4-8-19(18)26-21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyUOMLMFBWHHTDPJ-IRXDYDNUSA-N
XLogP4.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.10
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

4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 51155972
N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153089
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 71878399

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide (CID 51951906) is 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide is C[C@H]1C[C@H](C)CN(CCCNC(=O)CCCc2nc3ccccc3s2)C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide?
The InChIKey is UOMLMFBWHHTDPJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-16-13-17(2)15-24(14-16)12-6-11-22-20(25)9-5-10-21-23-18-7-3-4-8-19(18)26-21/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide has a molecular weight of 373.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide is sourced from PubChem (CID 51951906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).