2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H26N6O3S2 — CID 46305843

IUPAC2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C22H26N6O3S2/c1-16(28-21(23)25-26-22(28)32-15-17-7-3-2-4-8-17)20(29)24-18-9-11-19(12-10-18)33(30,31)27-13-5-6-14-27/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,23,25)(H,24,29)
InChIKeyCQDCXMFYDKIOLY-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.14
Rot. Bonds8

About 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 46305843) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID46305843
Molecular FormulaC22H26N6O3S2
Molecular Weight486.62 g/mol
Exact Mass486.15
IUPAC Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)n1c(N)nnc1SCc1ccccc1
InChIInChI=1S/C22H26N6O3S2/c1-16(28-21(23)25-26-22(28)32-15-17-7-3-2-4-8-17)20(29)24-18-9-11-19(12-10-18)33(30,31)27-13-5-6-14-27/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,23,25)(H,24,29)
InChIKeyCQDCXMFYDKIOLY-UHFFFAOYSA-N
XLogP3.14
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306384
ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
(2S)-2-(2,3-dihydroindol-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2091402
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-2-phenylacetamide
CID 2210421
2-phenyl-2-phenylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2928700
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2R)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41188293

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 46305843) is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)n1c(N)nnc1SCc1ccccc1.
What is the InChIKey of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is CQDCXMFYDKIOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-16(28-21(23)25-26-22(28)32-15-17-7-3-2-4-8-17)20(29)24-18-9-11-19(12-10-18)33(30,31)27-13-5-6-14-27/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,23,25)(H,24,29).
What are the key properties of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 486.62 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 46305843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).