N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C16H21N3OS — CID 670611

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C16H21N3OS/c1-4-12(2)13-5-7-14(8-6-13)18-15(20)11-21-16-17-9-10-19(16)3/h5-10,12H,4,11H2,1-3H3,(H,18,20)/t12-/m1/s1
InChIKeySEBHNTDAWYDYBH-GFCCVEGCSA-N
MW303.43 g/mol
LogP3.66
Rot. Bonds6

About N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 670611) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID670611
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C16H21N3OS/c1-4-12(2)13-5-7-14(8-6-13)18-15(20)11-21-16-17-9-10-19(16)3/h5-10,12H,4,11H2,1-3H3,(H,18,20)/t12-/m1/s1
InChIKeySEBHNTDAWYDYBH-GFCCVEGCSA-N
XLogP3.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3370830
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
N-[4-(diethylamino)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide;sulfuric acid
CID 18774664
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2945851
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 25369910
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 670611) is N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is CC[C@@H](C)c1ccc(NC(=O)CSc2nccn2C)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is SEBHNTDAWYDYBH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-4-12(2)13-5-7-14(8-6-13)18-15(20)11-21-16-17-9-10-19(16)3/h5-10,12H,4,11H2,1-3H3,(H,18,20)/t12-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 303.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 670611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).