3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide

C17H26N2OS — CID 47059321

IUPAC3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C17H26N2OS/c1-17(2,3)12-16(20)18-13-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4-7H,8-13H2,1-3H3,(H,18,20)
InChIKeyNTUZULRTPBDMLE-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.29
Rot. Bonds4

About 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide

3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide (PubChem CID 47059321) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
PubChem CID47059321
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C17H26N2OS/c1-17(2,3)12-16(20)18-13-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4-7H,8-13H2,1-3H3,(H,18,20)
InChIKeyNTUZULRTPBDMLE-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 2888981
N-[4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)phenyl]acetamide
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N-(4-methylphenyl)-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 648286
2-(3-oxothiomorpholin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 666903
3-Piperidin-1-yl-N-p-tolyl-propionamide
CID 2900262
2-(Benzylthio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 882075
(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534810
2-{[3-(Methyl-phenyl-amino)-propylcarbamoyl]-methanesulfinyl}-N-p-tolyl-acetamide
CID 646069
N-Cyclohexyl-2-{cyclopentyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 646813
N-Cyclopentyl-2-{phenyl-[2-(p-tolylcarbamoyl-methanesulfinyl)-acetyl]-amino}-propionamide
CID 651582
2-[(1-Benzyl-piperidin-4-ylcarbamoyl)-methanesulfinyl]-N-(2,4-dimethyl-phenyl)-acetamide
CID 652698
2-[2-Oxo-2-(4-phenyl-piperazin-1-yl)-ethanesulfinyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 655763

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide (CID 47059321) is 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide is CC(C)(C)CC(=O)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide?
The InChIKey is NTUZULRTPBDMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-17(2,3)12-16(20)18-13-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4-7H,8-13H2,1-3H3,(H,18,20).
What are the key properties of 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide?
3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide has a molecular weight of 306.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide is sourced from PubChem (CID 47059321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).