N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C17H20N6O4S — CID 46320678

IUPACN-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)no1
InChIInChI=1S/C17H20N6O4S/c1-12-10-16(20-27-12)18-17(24)6-9-23-15-5-4-13(11-14(15)19-21-23)28(25,26)22-7-2-3-8-22/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,20,24)
InChIKeyCLJZSEWBWYBJQQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.54
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 46320678) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID46320678
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESCc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)no1
InChIInChI=1S/C17H20N6O4S/c1-12-10-16(20-27-12)18-17(24)6-9-23-15-5-4-13(11-14(15)19-21-23)28(25,26)22-7-2-3-8-22/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,20,24)
InChIKeyCLJZSEWBWYBJQQ-UHFFFAOYSA-N
XLogP1.54
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-(4-acetylphenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064379
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 53064335
N-(3-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064383
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064377
ethyl 3-[3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanoylamino]benzoate
CID 53064394
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 46320678) is N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is Cc1cc(NC(=O)CCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is CLJZSEWBWYBJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-12-10-16(20-27-12)18-17(24)6-9-23-15-5-4-13(11-14(15)19-21-23)28(25,26)22-7-2-3-8-22/h4-5,10-11H,2-3,6-9H2,1H3,(H,18,20,24).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 404.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 46320678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).