2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H28ClN5O2S — CID 126359057

IUPAC2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-5-16-10-12-17(13-11-16)26-20(31)14-33-24-29-28-22(30(24)4)21(15(2)3)27-23(32)18-8-6-7-9-19(18)25/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)/t21-/m1/s1
InChIKeyLPJGZGUQZMWSMF-OAQYLSRUSA-N
MW486.04 g/mol
LogP4.89
Rot. Bonds9

About 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126359057) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126359057
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1
InChIInChI=1S/C24H28ClN5O2S/c1-5-16-10-12-17(13-11-16)26-20(31)14-33-24-29-28-22(30(24)4)21(15(2)3)27-23(32)18-8-6-7-9-19(18)25/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)/t21-/m1/s1
InChIKeyLPJGZGUQZMWSMF-OAQYLSRUSA-N
XLogP4.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124551829
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
methyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363167
2-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41140574
2,4-dichloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126366402
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126351103
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126350718
N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
CID 126359410
2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357723
4-chloro-N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362593
2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126362331
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126359057) is 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is LPJGZGUQZMWSMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-5-16-10-12-17(13-11-16)26-20(31)14-33-24-29-28-22(30(24)4)21(15(2)3)27-23(32)18-8-6-7-9-19(18)25/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 486.04 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126359057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).