N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C22H20N4O3S2 — CID 37347695

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C22H20N4O3S2/c1-30-13-20-23-15-4-2-3-5-17(15)26(20)11-21(27)25-22-24-16(12-31-22)14-6-7-18-19(10-14)29-9-8-28-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,24,25,27)
InChIKeyYAHFQLFTMTXOBU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.43
Rot. Bonds6

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 37347695) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID37347695
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C22H20N4O3S2/c1-30-13-20-23-15-4-2-3-5-17(15)26(20)11-21(27)25-22-24-16(12-31-22)14-6-7-18-19(10-14)29-9-8-28-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,24,25,27)
InChIKeyYAHFQLFTMTXOBU-UHFFFAOYSA-N
XLogP4.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 24514134
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175752
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55889314
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 35848049
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47016427
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 27845650
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 78828079
2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 2356872
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838752
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26176224
N-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17482470
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 55438949

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 37347695) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is YAHFQLFTMTXOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-30-13-20-23-15-4-2-3-5-17(15)26(20)11-21(27)25-22-24-16(12-31-22)14-6-7-18-19(10-14)29-9-8-28-18/h2-7,10,12H,8-9,11,13H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 37347695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).