N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C22H26N2O4S — CID 22776341

IUPACN-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O4S/c1-3-4-5-21(25)23-16-6-9-18(10-7-16)29-15(2)22(26)24-17-8-11-19-20(14-17)28-13-12-27-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRRVZBSGAFSSQOG-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.71
Rot. Bonds8

About N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 22776341) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
PubChem CID22776341
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O4S/c1-3-4-5-21(25)23-16-6-9-18(10-7-16)29-15(2)22(26)24-17-8-11-19-20(14-17)28-13-12-27-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRRVZBSGAFSSQOG-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839020
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pentylamino)propanamide
CID 109032304

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 22776341) is N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is RRVZBSGAFSSQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-4-5-21(25)23-16-6-9-18(10-7-16)29-15(2)22(26)24-17-8-11-19-20(14-17)28-13-12-27-19/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 414.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 22776341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).