N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

C22H26N2O4S — CID 18903161

IUPACN-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O4S/c1-3-5-9-21(25)23-15-7-6-8-17(12-15)29-20(4-2)22(26)24-16-10-11-18-19(13-16)28-14-27-18/h6-8,10-13,20H,3-5,9,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVESSVZIUFNTFAJ-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.05
Rot. Bonds9

About N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18903161) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18903161
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O4S/c1-3-5-9-21(25)23-15-7-6-8-17(12-15)29-20(4-2)22(26)24-16-10-11-18-19(13-16)28-14-27-18/h6-8,10-13,20H,3-5,9,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyVESSVZIUFNTFAJ-UHFFFAOYSA-N
XLogP5.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307250
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-[(Z)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306098

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18903161) is N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is VESSVZIUFNTFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-5-9-21(25)23-15-7-6-8-17(12-15)29-20(4-2)22(26)24-16-10-11-18-19(13-16)28-14-27-18/h6-8,10-13,20H,3-5,9,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 414.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).