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

C22H24ClN5O4S — CID 2220003

IUPACN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-13(24-21(30)14-5-8-16(31-3)9-6-14)20-26-27-22(28(20)2)33-12-19(29)25-17-11-15(23)7-10-18(17)32-4/h5-11,13H,12H2,1-4H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyVPNFWSMYRDRCSX-ZDUSSCGKSA-N
MW489.99 g/mol
LogP3.71
Rot. Bonds9

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

N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 2220003) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 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]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID2220003
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC NameN-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-13(24-21(30)14-5-8-16(31-3)9-6-14)20-26-27-22(28(20)2)33-12-19(29)25-17-11-15(23)7-10-18(17)32-4/h5-11,13H,12H2,1-4H3,(H,24,30)(H,25,29)/t13-/m0/s1
InChIKeyVPNFWSMYRDRCSX-ZDUSSCGKSA-N
XLogP3.71
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2942028
N-[1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3945025
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126130986
3,4-dichloro-N-[(1S)-1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361962
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124553586
methyl 4-chloro-3-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4539548
N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551470
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124551469
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412

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]-4-methoxybenzamide?
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]-4-methoxybenzamide (CID 2220003) is N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
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]-4-methoxybenzamide?
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]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1.
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]-4-methoxybenzamide?
The InChIKey is VPNFWSMYRDRCSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-13(24-21(30)14-5-8-16(31-3)9-6-14)20-26-27-22(28(20)2)33-12-19(29)25-17-11-15(23)7-10-18(17)32-4/h5-11,13H,12H2,1-4H3,(H,24,30)(H,25,29)/t13-/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]-4-methoxybenzamide?
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 489.99 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methoxybenzamide is sourced from PubChem (CID 2220003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).