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

C21H22ClN5O2S2 — CID 1021697

IUPAC4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H22ClN5O2S2/c1-13(23-20(29)14-7-9-15(22)10-8-14)19-25-26-21(27(19)2)31-12-18(28)24-16-5-4-6-17(11-16)30-3/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-/m1/s1
InChIKeyNBRPSNNGXJANLZ-CYBMUJFWSA-N
MW476.03 g/mol
LogP4.41
Rot. Bonds8

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

4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 1021697) has the molecular formula C21H22ClN5O2S2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID1021697
Molecular FormulaC21H22ClN5O2S2
Molecular Weight476.03 g/mol
Exact Mass475.09
IUPAC Name4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1
InChIInChI=1S/C21H22ClN5O2S2/c1-13(23-20(29)14-7-9-15(22)10-8-14)19-25-26-21(27(19)2)31-12-18(28)24-16-5-4-6-17(11-16)30-3/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-/m1/s1
InChIKeyNBRPSNNGXJANLZ-CYBMUJFWSA-N
XLogP4.41
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126354644
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126365734
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
N-[(1R)-1-[4-ethyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 1289790
3,4-dichloro-N-[(1S)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364923
methyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357982
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354998
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 1021697) is 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is NBRPSNNGXJANLZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN5O2S2/c1-13(23-20(29)14-7-9-15(22)10-8-14)19-25-26-21(27(19)2)31-12-18(28)24-16-5-4-6-17(11-16)30-3/h4-11,13H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 476.03 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 1021697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).