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

C18H24N4O3S2 — CID 18202304

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NC(C)C)s1
InChIInChI=1S/C18H24N4O3S2/c1-4-22(9-13-10-24-14-7-5-6-8-15(14)25-13)16(23)11-26-18-21-20-17(27-18)19-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyQFSOQHLTGHPGNR-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.14
Rot. Bonds8

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18202304) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID18202304
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NC(C)C)s1
InChIInChI=1S/C18H24N4O3S2/c1-4-22(9-13-10-24-14-7-5-6-8-15(14)25-13)16(23)11-26-18-21-20-17(27-18)19-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyQFSOQHLTGHPGNR-UHFFFAOYSA-N
XLogP3.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.14
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-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16571759
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
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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379605
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 43012501
N-ethyl-N-(2-methylprop-2-enyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 42883799
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 46672624
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 46798962
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-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-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18202304) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-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-(propan-2-ylamino)-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-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCN(CC1COc2ccccc2O1)C(=O)CSc1nnc(NC(C)C)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is QFSOQHLTGHPGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-4-22(9-13-10-24-14-7-5-6-8-15(14)25-13)16(23)11-26-18-21-20-17(27-18)19-12(2)3/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.14, 8 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-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18202304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).