N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide

C21H25N5O4S2 — CID 51857951

IUPACN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O4S2/c1-31-15-9-18(20-24-23-19-4-2-3-10-26(19)20)22-21(27)16-5-7-17(8-6-16)32(28,29)25-11-13-30-14-12-25/h2-8,10,18H,9,11-15H2,1H3,(H,22,27)/t18-/m1/s1
InChIKeyWQMGKWJVEAVJRN-GOSISDBHSA-N
MW475.60 g/mol
LogP1.97
Rot. Bonds8

About N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 51857951) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID51857951
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC NameN-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O4S2/c1-31-15-9-18(20-24-23-19-4-2-3-10-26(19)20)22-21(27)16-5-7-17(8-6-16)32(28,29)25-11-13-30-14-12-25/h2-8,10,18H,9,11-15H2,1H3,(H,22,27)/t18-/m1/s1
InChIKeyWQMGKWJVEAVJRN-GOSISDBHSA-N
XLogP1.97
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55595743
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
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
3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55597580
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55444824
1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide
CID 23474207
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
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
methyl 3-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamoyl]-5-nitrobenzoate
CID 42921448
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
5-(2-chlorophenyl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]furan-2-carboxamide
CID 71828107

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide (CID 51857951) is N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide is CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12.
What is the InChIKey of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WQMGKWJVEAVJRN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-31-15-9-18(20-24-23-19-4-2-3-10-26(19)20)22-21(27)16-5-7-17(8-6-16)32(28,29)25-11-13-30-14-12-25/h2-8,10,18H,9,11-15H2,1H3,(H,22,27)/t18-/m1/s1.
What are the key properties of N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 475.60 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 51857951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).