(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide

C18H26N2O2S — CID 97228546

IUPAC(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)[C@]2(C)CCCS2)cc1
InChIInChI=1S/C18H26N2O2S/c1-3-4-11-19-16(21)15-8-6-14(7-9-15)13-20-17(22)18(2)10-5-12-23-18/h6-9H,3-5,10-13H2,1-2H3,(H,19,21)(H,20,22)/t18-/m0/s1
InChIKeyYKBGFLWHLVYFMP-SFHVURJKSA-N
MW334.49 g/mol
LogP3.12
Rot. Bonds7

About (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide

(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide (PubChem CID 97228546) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
PubChem CID97228546
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)[C@]2(C)CCCS2)cc1
InChIInChI=1S/C18H26N2O2S/c1-3-4-11-19-16(21)15-8-6-14(7-9-15)13-20-17(22)18(2)10-5-12-23-18/h6-9H,3-5,10-13H2,1-2H3,(H,19,21)(H,20,22)/t18-/m0/s1
InChIKeyYKBGFLWHLVYFMP-SFHVURJKSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(1-aminocyclopentanecarbonyl)amino]methyl]-N-butylbenzamide;hydrochloride
CID 119295324
N-butyl-4-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]benzamide
CID 71919386
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
N-[[4-(butylcarbamoyl)phenyl]methyl]-5-chlorofuran-2-carboxamide
CID 86986285
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286
N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide
CID 81451532
ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639538
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-pentyl-4-propylbenzamide
CID 70894308
5-bromo-N-[4-[[4-(butylcarbamoyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 112841943
4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
CID 112838026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide (CID 97228546) is (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide is CCCCNC(=O)c1ccc(CNC(=O)[C@]2(C)CCCS2)cc1.
What is the InChIKey of (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
The InChIKey is YKBGFLWHLVYFMP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-3-4-11-19-16(21)15-8-6-14(7-9-15)13-20-17(22)18(2)10-5-12-23-18/h6-9H,3-5,10-13H2,1-2H3,(H,19,21)(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide?
(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 97228546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).