N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

C21H24N6O4S2 — CID 55595743

IUPACN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCSCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H24N6O4S2/c1-32-13-9-17(20-25-24-18-4-2-3-11-27(18)20)23-21(29)15-5-7-16(8-6-15)33(30,31)26-12-10-22-19(28)14-26/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,28)(H,23,29)
InChIKeyOGXPFCQTFHUKNJ-UHFFFAOYSA-N
MW488.60 g/mol
LogP1.07
Rot. Bonds8

About N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55595743) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55595743
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC NameN-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCSCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H24N6O4S2/c1-32-13-9-17(20-25-24-18-4-2-3-11-27(18)20)23-21(29)15-5-7-16(8-6-15)33(30,31)26-12-10-22-19(28)14-26/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,28)(H,23,29)
InChIKeyOGXPFCQTFHUKNJ-UHFFFAOYSA-N
XLogP1.07
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 51857951
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55597580
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 112829820
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55444824

Frequently Asked Questions

What is the IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55595743) is N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is CSCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)c1nnc2ccccn12.
What is the InChIKey of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OGXPFCQTFHUKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-32-13-9-17(20-25-24-18-4-2-3-11-27(18)20)23-21(29)15-5-7-16(8-6-15)33(30,31)26-12-10-22-19(28)14-26/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 488.60 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55595743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).