2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide

C15H21N3O4S — CID 56823080

IUPAC2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide
SMILESCSc1cc2c(cc1NC(=O)NCC(C)(C)C(N)=O)OCCO2
InChIInChI=1S/C15H21N3O4S/c1-15(2,13(16)19)8-17-14(20)18-9-6-10-11(7-12(9)23-3)22-5-4-21-10/h6-7H,4-5,8H2,1-3H3,(H2,16,19)(H2,17,18,20)
InChIKeyGMMGTDYLJXFHGN-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.81
Rot. Bonds5

About 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide

2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide (PubChem CID 56823080) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide
PubChem CID56823080
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide
SMILESCSc1cc2c(cc1NC(=O)NCC(C)(C)C(N)=O)OCCO2
InChIInChI=1S/C15H21N3O4S/c1-15(2,13(16)19)8-17-14(20)18-9-6-10-11(7-12(9)23-3)22-5-4-21-10/h6-7H,4-5,8H2,1-3H3,(H2,16,19)(H2,17,18,20)
InChIKeyGMMGTDYLJXFHGN-UHFFFAOYSA-N
XLogP1.81
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide (CID 56823080) is 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide is CSc1cc2c(cc1NC(=O)NCC(C)(C)C(N)=O)OCCO2.
What is the InChIKey of 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide?
The InChIKey is GMMGTDYLJXFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-15(2,13(16)19)8-17-14(20)18-9-6-10-11(7-12(9)23-3)22-5-4-21-10/h6-7H,4-5,8H2,1-3H3,(H2,16,19)(H2,17,18,20).
What are the key properties of 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide?
2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide has a molecular weight of 339.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]propanamide is sourced from PubChem (CID 56823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).