N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C22H22N6O2 — CID 166205999

IUPACN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1C(C)C(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1
InChIInChI=1S/C22H22N6O2/c1-14-18-10-5-6-11-19(18)21(30)28(14)15(2)20(29)24-16-8-7-9-17(12-16)27-13-23-22(25-27)26(3)4/h5-13,15H,1H2,2-4H3,(H,24,29)
InChIKeyCKIVZPUWEXPJGY-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.79
Rot. Bonds5

About N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide

N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 166205999) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
PubChem CID166205999
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=C1c2ccccc2C(=O)N1C(C)C(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1
InChIInChI=1S/C22H22N6O2/c1-14-18-10-5-6-11-19(18)21(30)28(14)15(2)20(29)24-16-8-7-9-17(12-16)27-13-23-22(25-27)26(3)4/h5-13,15H,1H2,2-4H3,(H,24,29)
InChIKeyCKIVZPUWEXPJGY-UHFFFAOYSA-N
XLogP2.79
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 31779050
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 24666659
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-quinolin-3-ylpropanamide
CID 34031140
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
(2R)-N-[3-(methanesulfonamido)-4-methylphenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 52534515
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(3-ethylphenyl)propanamide
CID 7994568
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 38468072
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
2-[(2S)-butan-2-yl]oxy-N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]pyridine-4-carboxamide
CID 100625881

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The IUPAC name of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 166205999) is N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=C1c2ccccc2C(=O)N1C(C)C(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The InChIKey is CKIVZPUWEXPJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-18-10-5-6-11-19(18)21(30)28(14)15(2)20(29)24-16-8-7-9-17(12-16)27-13-23-22(25-27)26(3)4/h5-13,15H,1H2,2-4H3,(H,24,29).
What are the key properties of N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 402.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)-1,2,4-triazol-1-yl]phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 166205999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).