4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

C21H28N2O2S — CID 95897881

IUPAC4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H28N2O2S/c1-14(20-23-17-6-4-5-7-18(17)26-20)22-19(24)16-10-8-15(9-11-16)12-13-21(2,3)25/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyLZPWFUYUBHJTSE-AWEZNQCLSA-N
MW372.53 g/mol
LogP4.22
Rot. Bonds6

About 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (PubChem CID 95897881) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
PubChem CID95897881
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H28N2O2S/c1-14(20-23-17-6-4-5-7-18(17)26-20)22-19(24)16-10-8-15(9-11-16)12-13-21(2,3)25/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyLZPWFUYUBHJTSE-AWEZNQCLSA-N
XLogP4.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95882818
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
4-(3-hydroxy-3-methylbutyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 56894427
5-methyl-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 122570604
4-(3-hydroxy-3-methylbutyl)-N-[1-(4-hydroxyphenyl)ethyl]benzamide
CID 70724944
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 95894287
4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
CID 70723779
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
4-oxo-4-phenyl-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318866
4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867
1-(2-aminoethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]triazole-4-carboxamide
CID 56879862
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (CID 95897881) is 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is C[C@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The InChIKey is LZPWFUYUBHJTSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14(20-23-17-6-4-5-7-18(17)26-20)22-19(24)16-10-8-15(9-11-16)12-13-21(2,3)25/h8-11,14,25H,4-7,12-13H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide has a molecular weight of 372.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 95897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).