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

C21H25N5O3S2 — CID 55597580

IUPAC3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
SMILESCSCCC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O3S2/c1-30-12-10-18(20-25-24-19-7-2-3-11-26(19)20)23-21(27)16-5-4-6-17(13-16)31(28,29)22-14-15-8-9-15/h2-7,11,13,15,18,22H,8-10,12,14H2,1H3,(H,23,27)
InChIKeyBLPWFTVYVMNWNV-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.64
Rot. Bonds10

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

3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (PubChem CID 55597580) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
PubChem CID55597580
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
SMILESCSCCC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O3S2/c1-30-12-10-18(20-25-24-19-7-2-3-11-26(19)20)23-21(27)16-5-4-6-17(13-16)31(28,29)22-14-15-8-9-15/h2-7,11,13,15,18,22H,8-10,12,14H2,1H3,(H,23,27)
InChIKeyBLPWFTVYVMNWNV-UHFFFAOYSA-N
XLogP2.64
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 51857951
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 55444824
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide
CID 55453739

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The IUPAC name of 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide (CID 55597580) is 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide.
What is the SMILES notation for 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The canonical SMILES for 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is CSCCC(NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1)c1nnc2ccccn12.
What is the InChIKey of 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
The InChIKey is BLPWFTVYVMNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-30-12-10-18(20-25-24-19-7-2-3-11-26(19)20)23-21(27)16-5-4-6-17(13-16)31(28,29)22-14-15-8-9-15/h2-7,11,13,15,18,22H,8-10,12,14H2,1H3,(H,23,27).
What are the key properties of 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide?
3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide has a molecular weight of 459.60 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfamoyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide is sourced from PubChem (CID 55597580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).