N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H19N5O3S2 — CID 16764975

IUPACN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)cs1
InChIInChI=1S/C22H19N5O3S2/c1-14(28)23-21-24-15(12-31-21)13-32-22-26-25-20(27(22)16-7-3-2-4-8-16)19-11-29-17-9-5-6-10-18(17)30-19/h2-10,12,19H,11,13H2,1H3,(H,23,24,28)
InChIKeyNZFXMOWXJWAAPC-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.49
Rot. Bonds6

About N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 16764975) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID16764975
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC NameN-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CSc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)cs1
InChIInChI=1S/C22H19N5O3S2/c1-14(28)23-21-24-15(12-31-21)13-32-22-26-25-20(27(22)16-7-3-2-4-8-16)19-11-29-17-9-5-6-10-18(17)30-19/h2-10,12,19H,11,13H2,1H3,(H,23,24,28)
InChIKeyNZFXMOWXJWAAPC-UHFFFAOYSA-N
XLogP4.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Related Compounds

2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1039930
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2347451
N-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112779793
N-[4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 17438955
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2415831
2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2898012
N-[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37078187
N-[4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37284659
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2496608
(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2451948
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 43001517

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 16764975) is N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CSc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)cs1.
What is the InChIKey of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NZFXMOWXJWAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-14(28)23-21-24-15(12-31-21)13-32-22-26-25-20(27(22)16-7-3-2-4-8-16)19-11-29-17-9-5-6-10-18(17)30-19/h2-10,12,19H,11,13H2,1H3,(H,23,24,28).
What are the key properties of N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 465.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16764975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).