N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

C22H24ClN5O3S — CID 126346775

IUPACN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C
InChIInChI=1S/C22H24ClN5O3S/c1-13-7-5-6-8-16(13)21(30)24-14(2)20-26-27-22(28(20)3)32-12-19(29)25-17-11-15(23)9-10-18(17)31-4/h5-11,14H,12H2,1-4H3,(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyACBDGTWIGXTNTN-AWEZNQCLSA-N
MW473.99 g/mol
LogP4.01
Rot. Bonds8

About N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 126346775) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
PubChem CID126346775
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC NameN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C
InChIInChI=1S/C22H24ClN5O3S/c1-13-7-5-6-8-16(13)21(30)24-14(2)20-26-27-22(28(20)3)32-12-19(29)25-17-11-15(23)9-10-18(17)31-4/h5-11,14H,12H2,1-4H3,(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyACBDGTWIGXTNTN-AWEZNQCLSA-N
XLogP4.01
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2947399
N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910
2,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126369597
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
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2220003
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126361321
2-bromo-N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2948592
2-fluoro-N-[1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3392912
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126130986
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2948228

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (CID 126346775) is N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C.
What is the InChIKey of N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The InChIKey is ACBDGTWIGXTNTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-13-7-5-6-8-16(13)21(30)24-14(2)20-26-27-22(28(20)3)32-12-19(29)25-17-11-15(23)9-10-18(17)31-4/h5-11,14H,12H2,1-4H3,(H,24,30)(H,25,29)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 473.99 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 126346775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).