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

C19H23N5O3S — CID 42902822

IUPACN-(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
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(C2COc3ccccc3O2)n1C
InChIInChI=1S/C19H23N5O3S/c1-12(2)19(3,11-20)21-16(25)10-28-18-23-22-17(24(18)4)15-9-26-13-7-5-6-8-14(13)27-15/h5-8,12,15H,9-10H2,1-4H3,(H,21,25)
InChIKeyCQCNCRPMFLOOKM-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.47
Rot. Bonds6

About 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

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 (PubChem CID 42902822) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID42902822
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-(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
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nnc(C2COc3ccccc3O2)n1C
InChIInChI=1S/C19H23N5O3S/c1-12(2)19(3,11-20)21-16(25)10-28-18-23-22-17(24(18)4)15-9-26-13-7-5-6-8-14(13)27-15/h5-8,12,15H,9-10H2,1-4H3,(H,21,25)
InChIKeyCQCNCRPMFLOOKM-UHFFFAOYSA-N
XLogP2.47
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C)(C#N)NC(=O)CSc1nnc(C2COc3ccccc3O2)n1C.
What is the InChIKey of 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?
The InChIKey is CQCNCRPMFLOOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12(2)19(3,11-20)21-16(25)10-28-18-23-22-17(24(18)4)15-9-26-13-7-5-6-8-14(13)27-15/h5-8,12,15H,9-10H2,1-4H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 401.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42902822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).