N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C14H15N3O3S — CID 1226993

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c1-17-5-4-15-14(17)21-9-13(18)16-10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8H,6-7,9H2,1H3,(H,16,18)
InChIKeySFJHZGYAGONFGM-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.92
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 1226993) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID1226993
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c1-17-5-4-15-14(17)21-9-13(18)16-10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8H,6-7,9H2,1H3,(H,16,18)
InChIKeySFJHZGYAGONFGM-UHFFFAOYSA-N
XLogP1.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198
Thioamide deriv. 85
CID 6539216
1-[4-[4-(Dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 166631429
2-(1-methylimidazol-2-yl)sulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
CID 709685
N-(1,3-benzodioxol-5-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 710260
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
CID 662853
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 663336
1-2,3-dihydro-1,4-benzodioxin-6-yl-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539191
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 2810645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 16301378

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 1226993) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is SFJHZGYAGONFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-17-5-4-15-14(17)21-9-13(18)16-10-2-3-11-12(8-10)20-7-6-19-11/h2-5,8H,6-7,9H2,1H3,(H,16,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 305.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 1226993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).