4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide

C19H22N2O2S — CID 95318866

IUPAC4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H22N2O2S/c1-13(19-21-15-9-5-6-10-17(15)24-19)20-18(23)12-11-16(22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBMTRBLSAJPRFPS-ZDUSSCGKSA-N
MW342.46 g/mol
LogP3.86
Rot. Bonds6

About 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide

4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide (PubChem CID 95318866) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
PubChem CID95318866
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCC(=O)c1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H22N2O2S/c1-13(19-21-15-9-5-6-10-17(15)24-19)20-18(23)12-11-16(22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyBMTRBLSAJPRFPS-ZDUSSCGKSA-N
XLogP3.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide with MolForge

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Related Compounds

4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 131895180
3-(2-methylimidazol-1-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 125441381
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-(triazol-1-yl)acetamide
CID 118785667
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 108737245
4-oxo-4-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 108795927
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 125171302
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95897881
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
(1S)-N-(benzylsulfamoyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 95729943
3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 118789009

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide (CID 95318866) is 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide is C[C@H](NC(=O)CCC(=O)c1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide?
The InChIKey is BMTRBLSAJPRFPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13(19-21-15-9-5-6-10-17(15)24-19)20-18(23)12-11-16(22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide?
4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide has a molecular weight of 342.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 95318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).