N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

C14H16ClN3OS — CID 51234017

IUPACN-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESCC(Sc1nccn1C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3OS/c1-10(20-14-16-7-8-18(14)2)13(19)17-9-11-5-3-4-6-12(11)15/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyZYADBNARVXIBAD-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.87
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (PubChem CID 51234017) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
PubChem CID51234017
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESCC(Sc1nccn1C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H16ClN3OS/c1-10(20-14-16-7-8-18(14)2)13(19)17-9-11-5-3-4-6-12(11)15/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyZYADBNARVXIBAD-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(benzylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665651
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937518
N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 42928937
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8726183
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97064370
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17404002
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23830355
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 30606582
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418230

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (CID 51234017) is N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is CC(Sc1nccn1C)C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is ZYADBNARVXIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10(20-14-16-7-8-18(14)2)13(19)17-9-11-5-3-4-6-12(11)15/h3-8,10H,9H2,1-2H3,(H,17,19).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 309.82 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 51234017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).