N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H26N4O3S2 — CID 16571759

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NCCc2ccccc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-2-27(14-18-15-29-19-10-6-7-11-20(19)30-18)21(28)16-31-23-26-25-22(32-23)24-13-12-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,25)
InChIKeyRPBXDKXTJQJVET-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.97
Rot. Bonds10

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16571759) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16571759
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NCCc2ccccc2)s1
InChIInChI=1S/C23H26N4O3S2/c1-2-27(14-18-15-29-19-10-6-7-11-20(19)30-18)21(28)16-31-23-26-25-22(32-23)24-13-12-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,25)
InChIKeyRPBXDKXTJQJVET-UHFFFAOYSA-N
XLogP3.97
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18202304
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9379601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379606
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379605
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
N-benzyl-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 18194116
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 43012531
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 42883799
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 46672624
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848507

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16571759) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NCCc2ccccc2)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RPBXDKXTJQJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-2-27(14-18-15-29-19-10-6-7-11-20(19)30-18)21(28)16-31-23-26-25-22(32-23)24-13-12-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 470.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16571759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).