2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C23H28N6O2S — CID 41094243

IUPAC2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C23H28N6O2S/c1-15(16-10-6-5-7-11-16)25-20(31)17-12-8-9-13-18(17)26-19(30)14-32-22-28-27-21(29(22)24)23(2,3)4/h5-13,15H,14,24H2,1-4H3,(H,25,31)(H,26,30)/t15-/m0/s1
InChIKeyRMHPMRWEUGMYIN-HNNXBMFYSA-N
MW452.58 g/mol
LogP3.51
Rot. Bonds7

About 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 41094243) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID41094243
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1
InChIInChI=1S/C23H28N6O2S/c1-15(16-10-6-5-7-11-16)25-20(31)17-12-8-9-13-18(17)26-19(30)14-32-22-28-27-21(29(22)24)23(2,3)4/h5-13,15H,14,24H2,1-4H3,(H,25,31)(H,26,30)/t15-/m0/s1
InChIKeyRMHPMRWEUGMYIN-HNNXBMFYSA-N
XLogP3.51
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 112784936
2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(1-phenylethyl)benzamide
CID 4880546
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7876566
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78797853
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 46626813
N-[(1S)-1-phenylethyl]-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 41201832
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 41094243) is 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)(C)C)n1N)c1ccccc1.
What is the InChIKey of 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is RMHPMRWEUGMYIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15(16-10-6-5-7-11-16)25-20(31)17-12-8-9-13-18(17)26-19(30)14-32-22-28-27-21(29(22)24)23(2,3)4/h5-13,15H,14,24H2,1-4H3,(H,25,31)(H,26,30)/t15-/m0/s1.
What are the key properties of 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 452.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 41094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).