4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide

C17H25NO2S — CID 97330111

IUPAC4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
SMILESCC[C@@H](Cc1ccc(C)cc1)NC(=O)C1(O)CCSCC1
InChIInChI=1S/C17H25NO2S/c1-3-15(12-14-6-4-13(2)5-7-14)18-16(19)17(20)8-10-21-11-9-17/h4-7,15,20H,3,8-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyKIZRCUSTPIGENI-HNNXBMFYSA-N
MW307.46 g/mol
LogP2.69
Rot. Bonds5

About 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide

4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide (PubChem CID 97330111) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
PubChem CID97330111
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
SMILESCC[C@@H](Cc1ccc(C)cc1)NC(=O)C1(O)CCSCC1
InChIInChI=1S/C17H25NO2S/c1-3-15(12-14-6-4-13(2)5-7-14)18-16(19)17(20)8-10-21-11-9-17/h4-7,15,20H,3,8-12H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyKIZRCUSTPIGENI-HNNXBMFYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide
CID 97330112
(3S)-3-hydroxy-N-[(2R)-1-(4-methylphenyl)butan-2-yl]thiolane-3-carboxamide
CID 97251715
N-[(2R)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567688
N-[(2S)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567687
1-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(4-methylphenyl)butan-2-yl]urea
CID 111508813
N-[1-(4-fluorophenyl)butan-2-yl]acetamide
CID 167041823
4-methyl-N-[1-(4-methylphenyl)butan-2-yl]aniline
CID 164667835
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
(3R)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-(4-methylphenyl)butan-2-yl]piperidine-1-carboxamide
CID 97025766
(2R)-2-N-methyl-1-N-[(2S)-1-(4-methylphenyl)butan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 97242012
N-(1-bromobutan-2-yl)-2-(4-methylphenyl)acetamide
CID 114307759

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide?
The IUPAC name of 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide (CID 97330111) is 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide is CC[C@@H](Cc1ccc(C)cc1)NC(=O)C1(O)CCSCC1.
What is the InChIKey of 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide?
The InChIKey is KIZRCUSTPIGENI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-15(12-14-6-4-13(2)5-7-14)18-16(19)17(20)8-10-21-11-9-17/h4-7,15,20H,3,8-12H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide?
4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide has a molecular weight of 307.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(2S)-1-(4-methylphenyl)butan-2-yl]thiane-4-carboxamide is sourced from PubChem (CID 97330111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).