3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide

C24H20N4O5S — CID 19228391

IUPAC3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C24H20N4O5S/c29-20(10-11-27-22(30)17-6-3-7-19(28(32)33)21(17)23(27)31)26-24-25-18(13-34-24)16-9-8-14-4-1-2-5-15(14)12-16/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,25,26,29)
InChIKeyBOSDGZHAXZIMKZ-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.22
Rot. Bonds6

About 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide

3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 19228391) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID19228391
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
InChIInChI=1S/C24H20N4O5S/c29-20(10-11-27-22(30)17-6-3-7-19(28(32)33)21(17)23(27)31)26-24-25-18(13-34-24)16-9-8-14-4-1-2-5-15(14)12-16/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,25,26,29)
InChIKeyBOSDGZHAXZIMKZ-UHFFFAOYSA-N
XLogP4.22
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetamide
CID 16592785
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 8910755
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
5-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3378105
N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 4142849
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108738222
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108748671
3-acetamido-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 8780790

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide (CID 19228391) is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1.
What is the InChIKey of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is BOSDGZHAXZIMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c29-20(10-11-27-22(30)17-6-3-7-19(28(32)33)21(17)23(27)31)26-24-25-18(13-34-24)16-9-8-14-4-1-2-5-15(14)12-16/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,25,26,29).
What are the key properties of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide?
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 476.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 19228391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).