(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide

C20H21ClN4O4S — CID 91321239

IUPAC(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cc2cc([N+](=O)[O-])ccc2c1O
InChIInChI=1S/C20H21ClN4O4S/c21-17-10-22-20(30-17)23-18(26)16(8-12-4-2-1-3-5-12)24-11-13-9-14(25(28)29)6-7-15(13)19(24)27/h6-7,9-12,16,27H,1-5,8H2,(H,22,23,26)/t16-/m0/s1
InChIKeyLHUIOKMPIVUXEQ-INIZCTEOSA-N
MW448.93 g/mol
LogP5.52
Rot. Bonds6

About (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide

(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide (PubChem CID 91321239) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide
PubChem CID91321239
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cc2cc([N+](=O)[O-])ccc2c1O
InChIInChI=1S/C20H21ClN4O4S/c21-17-10-22-20(30-17)23-18(26)16(8-12-4-2-1-3-5-12)24-11-13-9-14(25(28)29)6-7-15(13)19(24)27/h6-7,9-12,16,27H,1-5,8H2,(H,22,23,26)/t16-/m0/s1
InChIKeyLHUIOKMPIVUXEQ-INIZCTEOSA-N
XLogP5.52
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.52
H-Bond Donors ≤ 52
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-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
CID 18402205
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-(7-oxo-6,7a-dihydro-1H-isoindol-2-yl)propanamide
CID 87417610
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
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
CID 87334081
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-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 58967479
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
(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
(2R)-N-(5-chloro-1,3-thiazol-2-yl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 96525370
N-(5-chloro-2-pyridinyl)-3-cyclohexyl-2-(7-cyclopropylsulfonyl-4-oxoquinazolin-3-yl)propanamide
CID 24744219

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide (CID 91321239) is (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide is O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCCC1)n1cc2cc([N+](=O)[O-])ccc2c1O.
What is the InChIKey of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide?
The InChIKey is LHUIOKMPIVUXEQ-INIZCTEOSA-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)24-11-13-9-14(25(28)29)6-7-15(13)19(24)27/h6-7,9-12,16,27H,1-5,8H2,(H,22,23,26)/t16-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide?
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide has a molecular weight of 448.93 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(1-hydroxy-5-nitroisoindol-2-yl)propanamide is sourced from PubChem (CID 91321239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).