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

C22H25N5O2S — CID 7352452

IUPACN-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-15(2)27-14-23-26-22(27)30-13-20(28)25-19-12-8-7-11-18(19)21(29)24-16(3)17-9-5-4-6-10-17/h4-12,14-16H,13H2,1-3H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyNJQOLYISVSSOSD-INIZCTEOSA-N
MW423.54 g/mol
LogP4.08
Rot. Bonds8

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

N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 7352452) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID7352452
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCC(C)n1cnnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-15(2)27-14-23-26-22(27)30-13-20(28)25-19-12-8-7-11-18(19)21(29)24-16(3)17-9-5-4-6-10-17/h4-12,14-16H,13H2,1-3H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyNJQOLYISVSSOSD-INIZCTEOSA-N
XLogP4.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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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
2-[2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]sulfanylacetamide
CID 8601354
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-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41094243
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-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propoxyphenyl)acetamide
CID 42124801
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 46626813
(3R)-3-phenyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 166206922

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 7352452) is N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is CC(C)n1cnnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is NJQOLYISVSSOSD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15(2)27-14-23-26-22(27)30-13-20(28)25-19-12-8-7-11-18(19)21(29)24-16(3)17-9-5-4-6-10-17/h4-12,14-16H,13H2,1-3H3,(H,24,29)(H,25,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 423.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 7352452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).