2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide

C25H28N4O4S — CID 108741108

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O4S/c1-27-12-14-28(15-13-27)23(31)17-7-9-18(10-8-17)26-22(30)21(11-16-34-2)29-24(32)19-5-3-4-6-20(19)25(29)33/h3-10,21H,11-16H2,1-2H3,(H,26,30)
InChIKeyFUMKXHWQRWVJQR-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.43
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide

2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 108741108) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID108741108
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O4S/c1-27-12-14-28(15-13-27)23(31)17-7-9-18(10-8-17)26-22(30)21(11-16-34-2)29-24(32)19-5-3-4-6-20(19)25(29)33/h3-10,21H,11-16H2,1-2H3,(H,26,30)
InChIKeyFUMKXHWQRWVJQR-UHFFFAOYSA-N
XLogP2.43
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 108763681
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide (CID 108741108) is 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is FUMKXHWQRWVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-27-12-14-28(15-13-27)23(31)17-7-9-18(10-8-17)26-22(30)21(11-16-34-2)29-24(32)19-5-3-4-6-20(19)25(29)33/h3-10,21H,11-16H2,1-2H3,(H,26,30).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 480.59 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 108741108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).