N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N5O4S — CID 41309678

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H29N5O4S/c1-5-20(29(3)4)24-27-28-25(30(24)13-17-9-7-6-8-10-17)35-14-23(32)26-19-12-22-21(33-15-34-22)11-18(19)16(2)31/h6-12,20H,5,13-15H2,1-4H3,(H,26,32)/t20-/m0/s1
InChIKeyYPNVRSSXZLLCSK-FQEVSTJZSA-N
MW495.61 g/mol
LogP4.00
Rot. Bonds10

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41309678) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41309678
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H29N5O4S/c1-5-20(29(3)4)24-27-28-25(30(24)13-17-9-7-6-8-10-17)35-14-23(32)26-19-12-22-21(33-15-34-22)11-18(19)16(2)31/h6-12,20H,5,13-15H2,1-4H3,(H,26,32)/t20-/m0/s1
InChIKeyYPNVRSSXZLLCSK-FQEVSTJZSA-N
XLogP4.00
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16512246
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 16512160
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 4821104

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41309678) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1Cc1ccccc1)N(C)C.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YPNVRSSXZLLCSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-5-20(29(3)4)24-27-28-25(30(24)13-17-9-7-6-8-10-17)35-14-23(32)26-19-12-22-21(33-15-34-22)11-18(19)16(2)31/h6-12,20H,5,13-15H2,1-4H3,(H,26,32)/t20-/m0/s1.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.61 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).