3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

C23H30N6O4S — CID 42334692

IUPAC3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESCC1CCN(c2nnc(SCCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2C2CC2)CC1
InChIInChI=1S/C23H30N6O4S/c1-15-6-9-28(10-7-15)22-26-27-23(29(22)17-3-4-17)34-13-8-20(30)25-21(31)24-16-2-5-18-19(14-16)33-12-11-32-18/h2,5,14-15,17H,3-4,6-13H2,1H3,(H2,24,25,30,31)
InChIKeyLTLCQFZFYXERTD-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.45
Rot. Bonds7

About 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (PubChem CID 42334692) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
PubChem CID42334692
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESCC1CCN(c2nnc(SCCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2C2CC2)CC1
InChIInChI=1S/C23H30N6O4S/c1-15-6-9-28(10-7-15)22-26-27-23(29(22)17-3-4-17)34-13-8-20(30)25-21(31)24-16-2-5-18-19(14-16)33-12-11-32-18/h2,5,14-15,17H,3-4,6-13H2,1H3,(H2,24,25,30,31)
InChIKeyLTLCQFZFYXERTD-UHFFFAOYSA-N
XLogP3.45
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51319356
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 16507039
N-(4-chlorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586463
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27766294
N-(3-chloro-4-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586421
N-(4-bromo-3-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586423
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 46683502
N-(3-chloro-4-methoxyphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586434
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42334419
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 27151553

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The IUPAC name of 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (CID 42334692) is 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The canonical SMILES for 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is CC1CCN(c2nnc(SCCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2C2CC2)CC1.
What is the InChIKey of 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The InChIKey is LTLCQFZFYXERTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-15-6-9-28(10-7-15)22-26-27-23(29(22)17-3-4-17)34-13-8-20(30)25-21(31)24-16-2-5-18-19(14-16)33-12-11-32-18/h2,5,14-15,17H,3-4,6-13H2,1H3,(H2,24,25,30,31).
What are the key properties of 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide has a molecular weight of 486.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is sourced from PubChem (CID 42334692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).