(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide

C14H16N4O3S — CID 129471129

IUPAC(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1cn[nH]n1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N4O3S/c1-9(22-13-8-15-18-17-13)14(19)16-10-3-4-11-12(7-10)21-6-2-5-20-11/h3-4,7-9H,2,5-6H2,1H3,(H,16,19)(H,15,17,18)/t9-/m1/s1
InChIKeyROPUBCJJIXVLFM-SECBINFHSA-N
MW320.37 g/mol
LogP2.09
Rot. Bonds4

About (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide

(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide (PubChem CID 129471129) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
PubChem CID129471129
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1cn[nH]n1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H16N4O3S/c1-9(22-13-8-15-18-17-13)14(19)16-10-3-4-11-12(7-10)21-6-2-5-20-11/h3-4,7-9H,2,5-6H2,1H3,(H,16,19)(H,15,17,18)/t9-/m1/s1
InChIKeyROPUBCJJIXVLFM-SECBINFHSA-N
XLogP2.09
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide (CID 129471129) is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide is C[C@@H](Sc1cn[nH]n1)C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide?
The InChIKey is ROPUBCJJIXVLFM-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(22-13-8-15-18-17-13)14(19)16-10-3-4-11-12(7-10)21-6-2-5-20-11/h3-4,7-9H,2,5-6H2,1H3,(H,16,19)(H,15,17,18)/t9-/m1/s1.
What are the key properties of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide?
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide has a molecular weight of 320.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide is sourced from PubChem (CID 129471129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).