4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide

C22H27N3OS — CID 51150499

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
SMILESCN(C)C(CNC(=O)CCCc1nc2ccccc2s1)Cc1ccccc1
InChIInChI=1S/C22H27N3OS/c1-25(2)18(15-17-9-4-3-5-10-17)16-23-21(26)13-8-14-22-24-19-11-6-7-12-20(19)27-22/h3-7,9-12,18H,8,13-16H2,1-2H3,(H,23,26)
InChIKeyQDWMPDFDMZXMJJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.91
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide (PubChem CID 51150499) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
PubChem CID51150499
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
SMILESCN(C)C(CNC(=O)CCCc1nc2ccccc2s1)Cc1ccccc1
InChIInChI=1S/C22H27N3OS/c1-25(2)18(15-17-9-4-3-5-10-17)16-23-21(26)13-8-14-22-24-19-11-6-7-12-20(19)27-22/h3-7,9-12,18H,8,13-16H2,1-2H3,(H,23,26)
InChIKeyQDWMPDFDMZXMJJ-UHFFFAOYSA-N
XLogP3.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
5-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]furan-2-carboxamide
CID 55337342
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide (CID 51150499) is 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide is CN(C)C(CNC(=O)CCCc1nc2ccccc2s1)Cc1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide?
The InChIKey is QDWMPDFDMZXMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-25(2)18(15-17-9-4-3-5-10-17)16-23-21(26)13-8-14-22-24-19-11-6-7-12-20(19)27-22/h3-7,9-12,18H,8,13-16H2,1-2H3,(H,23,26).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide has a molecular weight of 381.55 g/mol, XLogP of 3.91, 9 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-[2-(dimethylamino)-3-phenylpropyl]butanamide is sourced from PubChem (CID 51150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).