2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

C22H29N5O4S — CID 124838995

IUPAC2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C
InChIInChI=1S/C22H29N5O4S/c1-13-7-6-8-15(14(13)2)23-21(29)24-19(28)12-32-22-26-25-20(27(22)3)18-11-30-16-9-4-5-10-17(16)31-18/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3,(H2,23,24,28,29)/t13-,14+,15+,18-/m1/s1
InChIKeyDZKJMWLDNYXTHX-LDDOYCOJSA-N
MW459.57 g/mol
LogP3.07
Rot. Bonds5

About 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide (PubChem CID 124838995) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
PubChem CID124838995
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C
InChIInChI=1S/C22H29N5O4S/c1-13-7-6-8-15(14(13)2)23-21(29)24-19(28)12-32-22-26-25-20(27(22)3)18-11-30-16-9-4-5-10-17(16)31-18/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3,(H2,23,24,28,29)/t13-,14+,15+,18-/m1/s1
InChIKeyDZKJMWLDNYXTHX-LDDOYCOJSA-N
XLogP3.07
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55405000
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 34504660
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40953286
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29352075
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42902822
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7420973
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892618
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41208235
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 55322378

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide (CID 124838995) is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide.
What is the SMILES notation for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The canonical SMILES for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C.
What is the InChIKey of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
The InChIKey is DZKJMWLDNYXTHX-LDDOYCOJSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-13-7-6-8-15(14(13)2)23-21(29)24-19(28)12-32-22-26-25-20(27(22)3)18-11-30-16-9-4-5-10-17(16)31-18/h4-5,9-10,13-15,18H,6-8,11-12H2,1-3H3,(H2,23,24,28,29)/t13-,14+,15+,18-/m1/s1.
What are the key properties of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide?
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide has a molecular weight of 459.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide is sourced from PubChem (CID 124838995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).