N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C23H27N5O2S — CID 25358395

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(C)C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-27(2)15-20(17-7-5-4-6-8-17)26-22(30)18-9-11-19(12-10-18)25-21(29)16-31-23-24-13-14-28(23)3/h4-14,20H,15-16H2,1-3H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyAEGMYUOBZGMWBN-HXUWFJFHSA-N
MW437.57 g/mol
LogP3.18
Rot. Bonds9

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 25358395) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID25358395
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCN(C)C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1
InChIInChI=1S/C23H27N5O2S/c1-27(2)15-20(17-7-5-4-6-8-17)26-22(30)18-9-11-19(12-10-18)25-21(29)16-31-23-24-13-14-28(23)3/h4-14,20H,15-16H2,1-3H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyAEGMYUOBZGMWBN-HXUWFJFHSA-N
XLogP3.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24503319
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 41041775
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-pyrazol-1-ylbenzamide
CID 8938307
N-[(1S)-1,2-diphenylethyl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 41139158
N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16601186

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 25358395) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is CN(C)C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is AEGMYUOBZGMWBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-27(2)15-20(17-7-5-4-6-8-17)26-22(30)18-9-11-19(12-10-18)25-21(29)16-31-23-24-13-14-28(23)3/h4-14,20H,15-16H2,1-3H3,(H,25,29)(H,26,30)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 437.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 25358395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).