N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide

C20H21ClN4O4S — CID 18402205

IUPACN-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H21ClN4O4S/c21-17-10-22-20(30-17)23-18(26)16(8-12-4-2-1-3-5-12)24-11-13-6-7-14(25(28)29)9-15(13)19(24)27/h6-7,9-10,12,16H,1-5,8,11H2,(H,22,23,26)
InChIKeySZDIMEPRHLQIJE-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.64
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 18402205) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID18402205
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C20H21ClN4O4S/c21-17-10-22-20(30-17)23-18(26)16(8-12-4-2-1-3-5-12)24-11-13-6-7-14(25(28)29)9-15(13)19(24)27/h6-7,9-10,12,16H,1-5,8,11H2,(H,22,23,26)
InChIKeySZDIMEPRHLQIJE-UHFFFAOYSA-N
XLogP4.64
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide
CID 91321239
2-[[(2S)-3-cyclohexyl-2-(5,6-dichloro-3-oxo-1H-isoindol-2-yl)propanoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 71540265
3-cycloheptyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 10271316
N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(7-oxo-6,7a-dihydro-1H-isoindol-2-yl)propanamide
CID 87417610
2-(3-chloro-4-cyclopropylsulfonyl-6-methyl-2-oxo-1-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 76587238
N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-[4-(2,5-dimethylfuran-3-yl)sulfonyl-2-methyl-6-oxo-1-pyridinyl]propanamide
CID 24961076
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3571092
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954
(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 25069586
4-chloro-N'-[(2R)-3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoyl]benzohydrazide
CID 1480143
(2S)-3-cyclopentyl-2-(3-oxo-1H-isoindol-2-yl)-N-[1-(2-propan-2-yloxyethyl)pyrazol-3-yl]propanamide
CID 70674450

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide (CID 18402205) is N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide is O=C(Nc1ncc(Cl)s1)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is SZDIMEPRHLQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c21-17-10-22-20(30-17)23-18(26)16(8-12-4-2-1-3-5-12)24-11-13-6-7-14(25(28)29)9-15(13)19(24)27/h6-7,9-10,12,16H,1-5,8,11H2,(H,22,23,26).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide?
N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 448.93 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 18402205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).