N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide

C20H20N6O4S — CID 1175754

IUPACN-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N6O4S/c1-2-18(27)21-13-3-5-14(6-4-13)22-19(28)12-31-20-23-24-25-26(20)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,28)
InChIKeyBJLUJJZGJBQXIS-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.51
Rot. Bonds7

About N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide

N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 1175754) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
PubChem CID1175754
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N6O4S/c1-2-18(27)21-13-3-5-14(6-4-13)22-19(28)12-31-20-23-24-25-26(20)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,28)
InChIKeyBJLUJJZGJBQXIS-UHFFFAOYSA-N
XLogP2.51
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide (CID 1175754) is N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is BJLUJJZGJBQXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-2-18(27)21-13-3-5-14(6-4-13)22-19(28)12-31-20-23-24-25-26(20)15-7-8-16-17(11-15)30-10-9-29-16/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,28).
What are the key properties of N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide?
N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 440.49 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 1175754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).