N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29N5O3S2 — CID 41136220

IUPACN-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C24H29N5O3S2/c1-3-18(2)25-22(30)17-33-24-27-26-23(29(24)20-11-5-4-6-12-20)19-10-9-13-21(16-19)34(31,32)28-14-7-8-15-28/h4-6,9-13,16,18H,3,7-8,14-15,17H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyGEUZMXOZJTXGBX-SFHVURJKSA-N
MW499.66 g/mol
LogP3.73
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41136220) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41136220
Molecular FormulaC24H29N5O3S2
Molecular Weight499.66 g/mol
Exact Mass499.17
IUPAC NameN-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C24H29N5O3S2/c1-3-18(2)25-22(30)17-33-24-27-26-23(29(24)20-11-5-4-6-12-20)19-10-9-13-21(16-19)34(31,32)28-14-7-8-15-28/h4-6,9-13,16,18H,3,7-8,14-15,17H2,1-2H3,(H,25,30)/t18-/m0/s1
InChIKeyGEUZMXOZJTXGBX-SFHVURJKSA-N
XLogP3.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23964509
5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
6-amino-1,3-dimethyl-5-[2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2374623
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98407372

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41136220) is N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GEUZMXOZJTXGBX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-3-18(2)25-22(30)17-33-24-27-26-23(29(24)20-11-5-4-6-12-20)19-10-9-13-21(16-19)34(31,32)28-14-7-8-15-28/h4-6,9-13,16,18H,3,7-8,14-15,17H2,1-2H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41136220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).