4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide

C24H29N3OS — CID 46460635

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide
SMILESCCC(CNC(=O)CCCc1nc2ccccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C24H29N3OS/c1-2-20(27-15-14-18-8-3-4-9-19(18)17-27)16-25-23(28)12-7-13-24-26-21-10-5-6-11-22(21)29-24/h3-6,8-11,20H,2,7,12-17H2,1H3,(H,25,28)
InChIKeyXVDUTTUIQRRIFV-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.57
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide (PubChem CID 46460635) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide
PubChem CID46460635
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide
SMILESCCC(CNC(=O)CCCc1nc2ccccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C24H29N3OS/c1-2-20(27-15-14-18-8-3-4-9-19(18)17-27)16-25-23(28)12-7-13-24-26-21-10-5-6-11-22(21)29-24/h3-6,8-11,20H,2,7,12-17H2,1H3,(H,25,28)
InChIKeyXVDUTTUIQRRIFV-UHFFFAOYSA-N
XLogP4.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
5-(1,3-benzothiazol-2-yl)-N-(2-hydroxypropyl)pentanamide
CID 78822892
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentyl]butanamide
CID 110403747
5-(1,3-benzothiazol-2-yl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pentanamide
CID 55454179
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-3-phenylpropyl]butanamide
CID 51150499
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
4-(1,3-benzothiazol-2-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 71878399
4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide (CID 46460635) is 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide is CCC(CNC(=O)CCCc1nc2ccccc2s1)N1CCc2ccccc2C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide?
The InChIKey is XVDUTTUIQRRIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-2-20(27-15-14-18-8-3-4-9-19(18)17-27)16-25-23(28)12-7-13-24-26-21-10-5-6-11-22(21)29-24/h3-6,8-11,20H,2,7,12-17H2,1H3,(H,25,28).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide has a molecular weight of 407.58 g/mol, XLogP of 4.57, 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-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]butanamide is sourced from PubChem (CID 46460635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).