N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H27N5O3S2 — CID 92644120

IUPACN-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C
InChIInChI=1S/C18H27N5O3S2/c1-6-14(3)19-17(24)12-27-18-21-20-16(22(18)4)11-23(28(5,25)26)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3,(H,19,24)/t14-/m1/s1
InChIKeyFFHMKNHRKCAZMN-CQSZACIVSA-N
MW425.58 g/mol
LogP2.10
Rot. Bonds9

About N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 92644120) has the molecular formula C18H27N5O3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID92644120
Molecular FormulaC18H27N5O3S2
Molecular Weight425.58 g/mol
Exact Mass425.16
IUPAC NameN-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C
InChIInChI=1S/C18H27N5O3S2/c1-6-14(3)19-17(24)12-27-18-21-20-16(22(18)4)11-23(28(5,25)26)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3,(H,19,24)/t14-/m1/s1
InChIKeyFFHMKNHRKCAZMN-CQSZACIVSA-N
XLogP2.10
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 26368685
N-cyclohexyl-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270829
N-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270830
N-(2-cyanophenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368674
N-butan-2-yl-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 3800769
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50752459
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
CID 46270869
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368649
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368790
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368665
2-[[2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 50752356

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 92644120) is N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@@H](C)NC(=O)CSc1nnc(CN(c2ccc(C)cc2)S(C)(=O)=O)n1C.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FFHMKNHRKCAZMN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N5O3S2/c1-6-14(3)19-17(24)12-27-18-21-20-16(22(18)4)11-23(28(5,25)26)15-9-7-13(2)8-10-15/h7-10,14H,6,11-12H2,1-5H3,(H,19,24)/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 92644120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).