3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

C20H24N4O4S — CID 87417642

IUPAC3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1C=C2C=CC([N+](=O)[O-])C(=O)C2C1
InChIInChI=1S/C20H24N4O4S/c25-18-15-12-23(11-14(15)6-7-16(18)24(27)28)17(10-13-4-2-1-3-5-13)19(26)22-20-21-8-9-29-20/h6-9,11,13,15-17H,1-5,10,12H2,(H,21,22,26)
InChIKeyRDDSJZIZMDORST-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.02
Rot. Bonds6

About 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 87417642) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID87417642
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)C(CC1CCCCC1)N1C=C2C=CC([N+](=O)[O-])C(=O)C2C1
InChIInChI=1S/C20H24N4O4S/c25-18-15-12-23(11-14(15)6-7-16(18)24(27)28)17(10-13-4-2-1-3-5-13)19(26)22-20-21-8-9-29-20/h6-9,11,13,15-17H,1-5,10,12H2,(H,21,22,26)
InChIKeyRDDSJZIZMDORST-UHFFFAOYSA-N
XLogP3.02
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.02
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'}

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-oxo-6,7a-dihydro-1H-isoindol-2-yl)propanamide
CID 87417610
(2S)-3-cyclohexyl-2-[(4R)-2,5-dioxo-4-propylimidazolidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 141042919
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
[4-[3-cyclohexyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-3-oxopiperazin-1-yl]-[(4-fluorophenyl)methyl]-oxoazanium
CID 145480384
(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25071822
(2S)-3-cyclohexyl-2-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25070876
2-(6-acetamido-4-oxoquinazolin-3-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 57461506
3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 87400065
3-cyclopentyl-2-pyridin-4-yl-N-(1,3-thiazol-2-yl)propanamide
CID 10171778
3-cyclohexyl-2-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 58967432
(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71295772
3-cyclohexyl-2-[4-(4-methoxyphenyl)-2-methyl-6-oxo-1-pyridinyl]-N-(1,3-thiazol-2-yl)propanamide
CID 74374260

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 87417642) is 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)C(CC1CCCCC1)N1C=C2C=CC([N+](=O)[O-])C(=O)C2C1.
What is the InChIKey of 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is RDDSJZIZMDORST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c25-18-15-12-23(11-14(15)6-7-16(18)24(27)28)17(10-13-4-2-1-3-5-13)19(26)22-20-21-8-9-29-20/h6-9,11,13,15-17H,1-5,10,12H2,(H,21,22,26).
What are the key properties of 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 416.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 87417642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).