2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide

C19H18N4O3S — CID 46869814

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
SMILESCc1nc(Sc2ccccc2NC(=O)Cc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C19H18N4O3S/c1-12-20-19(23-22-12)27-17-5-3-2-4-14(17)21-18(24)11-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyRYPBDQYMTZIAJC-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.22
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide (PubChem CID 46869814) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
PubChem CID46869814
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
SMILESCc1nc(Sc2ccccc2NC(=O)Cc2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C19H18N4O3S/c1-12-20-19(23-22-12)27-17-5-3-2-4-14(17)21-18(24)11-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyRYPBDQYMTZIAJC-UHFFFAOYSA-N
XLogP3.22
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-ylacetamide
CID 4235872
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CID 7688641
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methyl-1,3-benzoxazol-7-yl)acetamide
CID 110609698
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)acetamide
CID 17397609
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18189844
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-ethyl-2-methylphenyl)acetamide
CID 110612495
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 110767511
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 26515849
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide (CID 46869814) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide is Cc1nc(Sc2ccccc2NC(=O)Cc2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
The InChIKey is RYPBDQYMTZIAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-20-19(23-22-12)27-17-5-3-2-4-14(17)21-18(24)11-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide has a molecular weight of 382.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 46869814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).