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

C21H25N3OS — CID 3936263

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
SMILESCN(C)C(CNC(=O)CCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-24(2)18(16-9-4-3-5-10-16)15-22-20(25)13-8-14-21-23-17-11-6-7-12-19(17)26-21/h3-7,9-12,18H,8,13-15H2,1-2H3,(H,22,25)
InChIKeyJBBXKSZCAHMTTA-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.04
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide (PubChem CID 3936263) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
PubChem CID3936263
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
SMILESCN(C)C(CNC(=O)CCCc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H25N3OS/c1-24(2)18(16-9-4-3-5-10-16)15-22-20(25)13-8-14-21-23-17-11-6-7-12-19(17)26-21/h3-7,9-12,18H,8,13-15H2,1-2H3,(H,22,25)
InChIKeyJBBXKSZCAHMTTA-UHFFFAOYSA-N
XLogP4.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
CID 51150499
(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-benzylbutanamide
CID 2598266
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 2377381
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
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-(dimethylamino)-2-phenylethyl]-4-thiophen-2-ylbutanamide
CID 42886375
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)-2-phenylethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide (CID 3936263) is 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide is CN(C)C(CNC(=O)CCCc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide?
The InChIKey is JBBXKSZCAHMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-24(2)18(16-9-4-3-5-10-16)15-22-20(25)13-8-14-21-23-17-11-6-7-12-19(17)26-21/h3-7,9-12,18H,8,13-15H2,1-2H3,(H,22,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide has a molecular weight of 367.52 g/mol, XLogP of 4.04, 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-[2-(dimethylamino)-2-phenylethyl]butanamide is sourced from PubChem (CID 3936263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).