N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H20N4O4S — CID 42897364

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)n[nH]c1=O
InChIInChI=1S/C16H20N4O4S/c1-3-6-20-15(22)18-19-16(20)25-10(2)14(21)17-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyMNBZQLOKOPARKJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.87
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42897364) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42897364
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)n[nH]c1=O
InChIInChI=1S/C16H20N4O4S/c1-3-6-20-15(22)18-19-16(20)25-10(2)14(21)17-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyMNBZQLOKOPARKJ-UHFFFAOYSA-N
XLogP1.87
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8627756
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
(2R)-N-(3-cyanophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455672
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 22110309
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8574203
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8611762
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173
N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42983705

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42897364) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)n[nH]c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is MNBZQLOKOPARKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-3-6-20-15(22)18-19-16(20)25-10(2)14(21)17-11-4-5-12-13(9-11)24-8-7-23-12/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 364.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42897364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).