4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide

C21H26ClN5O4S — CID 55937523

IUPAC4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H26ClN5O4S/c1-3-13(2)17(24-18(28)14-4-6-15(22)7-5-14)20(30)26-25-19(29)16-12-32-21(23-16)27-8-10-31-11-9-27/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t13-,17-/m0/s1
InChIKeyGRNRHLYVPRVHAI-GUYCJALGSA-N
MW479.99 g/mol
LogP2.24
Rot. Bonds7

About 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide

4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide (PubChem CID 55937523) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
PubChem CID55937523
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H26ClN5O4S/c1-3-13(2)17(24-18(28)14-4-6-15(22)7-5-14)20(30)26-25-19(29)16-12-32-21(23-16)27-8-10-31-11-9-27/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t13-,17-/m0/s1
InChIKeyGRNRHLYVPRVHAI-GUYCJALGSA-N
XLogP2.24
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide (CID 55937523) is 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1.
What is the InChIKey of 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide?
The InChIKey is GRNRHLYVPRVHAI-GUYCJALGSA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-3-13(2)17(24-18(28)14-4-6-15(22)7-5-14)20(30)26-25-19(29)16-12-32-21(23-16)27-8-10-31-11-9-27/h4-7,12-13,17H,3,8-11H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t13-,17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide?
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide has a molecular weight of 479.99 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3S)-3-methyl-1-[2-(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)hydrazinyl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 55937523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).