N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C22H22N4O5S — CID 40974348

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)o2)c1
InChIInChI=1S/C22H22N4O5S/c1-13-7-14(2)9-15(8-13)20-25-26-22(31-20)32-12-19(27)24-21(28)23-10-16-11-29-17-5-3-4-6-18(17)30-16/h3-9,16H,10-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1
InChIKeyGOFFJXDZSUAWFO-INIZCTEOSA-N
MW454.51 g/mol
LogP3.11
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 40974348) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID40974348
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)o2)c1
InChIInChI=1S/C22H22N4O5S/c1-13-7-14(2)9-15(8-13)20-25-26-22(31-20)32-12-19(27)24-21(28)23-10-16-11-29-17-5-3-4-6-18(17)30-16/h3-9,16H,10-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1
InChIKeyGOFFJXDZSUAWFO-INIZCTEOSA-N
XLogP3.11
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 40647686
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 18171357
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17435872
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7560295
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 40974581
N-(cyclohexylcarbamoyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562453
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-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556696
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417136

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 40974348) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)o2)c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GOFFJXDZSUAWFO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13-7-14(2)9-15(8-13)20-25-26-22(31-20)32-12-19(27)24-21(28)23-10-16-11-29-17-5-3-4-6-18(17)30-16/h3-9,16H,10-12H2,1-2H3,(H2,23,24,27,28)/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 40974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).