N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C22H28N2O2S — CID 19629753

IUPACN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H28N2O2S/c1-5-6-7-21(25)23-18-10-12-20(13-11-18)27-17(4)22(26)24-19-9-8-15(2)16(3)14-19/h8-14,17H,5-7H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyRZMNBPSDJPZYST-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.55
Rot. Bonds8

About N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 19629753) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
PubChem CID19629753
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H28N2O2S/c1-5-6-7-21(25)23-18-10-12-20(13-11-18)27-17(4)22(26)24-19-9-8-15(2)16(3)14-19/h8-14,17H,5-7H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyRZMNBPSDJPZYST-UHFFFAOYSA-N
XLogP5.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631397
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776341
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 19629770
N-[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18902989
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 19629753) is N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is RZMNBPSDJPZYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-6-7-21(25)23-18-10-12-20(13-11-18)27-17(4)22(26)24-19-9-8-15(2)16(3)14-19/h8-14,17H,5-7H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 384.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 19629753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).