4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide

C18H27NO2S — CID 97330041

IUPAC4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide
SMILESCc1ccccc1[C@H](CC(C)C)NC(=O)C1(O)CCSCC1
InChIInChI=1S/C18H27NO2S/c1-13(2)12-16(15-7-5-4-6-14(15)3)19-17(20)18(21)8-10-22-11-9-18/h4-7,13,16,21H,8-12H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyPYVTVFAUHQYOMW-INIZCTEOSA-N
MW321.49 g/mol
LogP3.46
Rot. Bonds5

About 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide

4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide (PubChem CID 97330041) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide
PubChem CID97330041
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide
SMILESCc1ccccc1[C@H](CC(C)C)NC(=O)C1(O)CCSCC1
InChIInChI=1S/C18H27NO2S/c1-13(2)12-16(15-7-5-4-6-14(15)3)19-17(20)18(21)8-10-22-11-9-18/h4-7,13,16,21H,8-12H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyPYVTVFAUHQYOMW-INIZCTEOSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide;hydrochloride
CID 119323120
2-methyl-3-(methylamino)-N-[3-methyl-1-(2-methylphenyl)butyl]propanamide
CID 119782823
2-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119184887
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
1-[3-methyl-1-(2-methylphenyl)butyl]-3-pyridazin-3-ylurea
CID 126775065
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-[(1S)-3-methyl-1-(2-methylphenyl)butyl]urea
CID 97072666
1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-3-carboxamide;hydrochloride
CID 119323136
4-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330112
2-amino-N-[3-methyl-1-(2-methylphenyl)butyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120793021
N'-[(1S)-3-methyl-1-(2-methylphenyl)butyl]-N-(1-methylpyrazol-4-yl)oxamide
CID 99697524
N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]-2-[(2S)-morpholin-2-yl]acetamide
CID 129393193

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide?
The IUPAC name of 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide (CID 97330041) is 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide is Cc1ccccc1[C@H](CC(C)C)NC(=O)C1(O)CCSCC1.
What is the InChIKey of 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide?
The InChIKey is PYVTVFAUHQYOMW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-13(2)12-16(15-7-5-4-6-14(15)3)19-17(20)18(21)8-10-22-11-9-18/h4-7,13,16,21H,8-12H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide?
4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide has a molecular weight of 321.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(1S)-3-methyl-1-(2-methylphenyl)butyl]thiane-4-carboxamide is sourced from PubChem (CID 97330041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).