N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

C22H24ClN5O4S — CID 124550043

IUPACN-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-13-16(23)5-4-6-17(13)24-19(30)12-33-22-27-26-20(28(22)2)18(11-29)25-21(31)14-7-9-15(32-3)10-8-14/h4-10,18,29H,11-12H2,1-3H3,(H,24,30)(H,25,31)/t18-/m0/s1
InChIKeyVZFVWXKSARCRTR-SFHVURJKSA-N
MW489.99 g/mol
LogP2.98
Rot. Bonds9

About N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide

N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (PubChem CID 124550043) has the molecular formula C22H24ClN5O4S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
PubChem CID124550043
Molecular FormulaC22H24ClN5O4S
Molecular Weight489.99 g/mol
Exact Mass489.12
IUPAC NameN-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1
InChIInChI=1S/C22H24ClN5O4S/c1-13-16(23)5-4-6-17(13)24-19(30)12-33-22-27-26-20(28(22)2)18(11-29)25-21(31)14-7-9-15(32-3)10-8-14/h4-10,18,29H,11-12H2,1-3H3,(H,24,30)(H,25,31)/t18-/m0/s1
InChIKeyVZFVWXKSARCRTR-SFHVURJKSA-N
XLogP2.98
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252255
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 1252256
N-[1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 5187360
N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548106
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-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124551651
methyl 2-[[2-[[5-[(1R)-1-benzamido-2-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2228491
methyl 2-[[2-[[5-(1-benzamido-2-hydroxyethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2973529
N-[(1S)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548134
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262325

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide (CID 124550043) is N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1.
What is the InChIKey of N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
The InChIKey is VZFVWXKSARCRTR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClN5O4S/c1-13-16(23)5-4-6-17(13)24-19(30)12-33-22-27-26-20(28(22)2)18(11-29)25-21(31)14-7-9-15(32-3)10-8-14/h4-10,18,29H,11-12H2,1-3H3,(H,24,30)(H,25,31)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide?
N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide has a molecular weight of 489.99 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide is sourced from PubChem (CID 124550043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).