(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide

C22H16Cl2N4O4 — CID 55942671

IUPAC(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H16Cl2N4O4/c1-11(28-21(31)14-9-16(23)17(24)10-15(14)22(28)32)20(30)26-13-5-3-12(4-6-13)18(29)19-25-7-8-27(19)2/h3-11H,1-2H3,(H,26,30)/t11-/m0/s1
InChIKeyRQXQYJBKJWLOLE-NSHDSACASA-N
MW471.30 g/mol
LogP3.58
Rot. Bonds5

About (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide

(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide (PubChem CID 55942671) has the molecular formula C22H16Cl2N4O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
PubChem CID55942671
Molecular FormulaC22H16Cl2N4O4
Molecular Weight471.30 g/mol
Exact Mass470.05
IUPAC Name(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H16Cl2N4O4/c1-11(28-21(31)14-9-16(23)17(24)10-15(14)22(28)32)20(30)26-13-5-3-12(4-6-13)18(29)19-25-7-8-27(19)2/h3-11H,1-2H3,(H,26,30)/t11-/m0/s1
InChIKeyRQXQYJBKJWLOLE-NSHDSACASA-N
XLogP3.58
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 53.58
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

N-[4-(cyclopropylcarbamoylamino)phenyl]-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanamide
CID 55877600
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
CID 25406380
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethylphenyl)propanamide
CID 7611305
3,5-dimethyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 51187656
2-(2-bromo-4-chlorophenoxy)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
CID 24664550
2-chloro-4,5-difluoro-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 39951792
N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
2-chloro-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 71702900
4-chloro-N-[1-[4-(1-methylimidazole-2-carbonyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 60521865
2-(4-chlorophenyl)sulfanyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]acetamide
CID 18192837
4-methoxy-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 17427516
6-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-3-carboxamide
CID 18149133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide (CID 55942671) is (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(C(=O)c2nccn2C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide?
The InChIKey is RQXQYJBKJWLOLE-NSHDSACASA-N. The full InChI is InChI=1S/C22H16Cl2N4O4/c1-11(28-21(31)14-9-16(23)17(24)10-15(14)22(28)32)20(30)26-13-5-3-12(4-6-13)18(29)19-25-7-8-27(19)2/h3-11H,1-2H3,(H,26,30)/t11-/m0/s1.
What are the key properties of (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide?
(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide has a molecular weight of 471.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide is sourced from PubChem (CID 55942671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).