4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C23H28N6O2S — CID 16615034

IUPAC4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H28N6O2S/c1-4-19(28(2)3)22-26-27-23(29(22)14-16-8-6-5-7-9-16)32-15-20(30)25-18-12-10-17(11-13-18)21(24)31/h5-13,19H,4,14-15H2,1-3H3,(H2,24,31)(H,25,30)
InChIKeyZBTTYEKGTKPCSW-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.17
Rot. Bonds10

About 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 16615034) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID16615034
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCC(c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C23H28N6O2S/c1-4-19(28(2)3)22-26-27-23(29(22)14-16-8-6-5-7-9-16)32-15-20(30)25-18-12-10-17(11-13-18)21(24)31/h5-13,19H,4,14-15H2,1-3H3,(H2,24,31)(H,25,30)
InChIKeyZBTTYEKGTKPCSW-UHFFFAOYSA-N
XLogP3.17
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

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CID 7664767
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CID 16314045
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CID 1130285
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CID 644469
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 16615034) is 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCC(c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is ZBTTYEKGTKPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-4-19(28(2)3)22-26-27-23(29(22)14-16-8-6-5-7-9-16)32-15-20(30)25-18-12-10-17(11-13-18)21(24)31/h5-13,19H,4,14-15H2,1-3H3,(H2,24,31)(H,25,30).
What are the key properties of 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 452.58 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 16615034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).