[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C17H29N6O2S+ — CID 2669305

IUPAC[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C17H28N6O2S/c1-6-8-9-23-16(13(7-2)22(4)5)19-20-17(23)26-11-15(24)18-14-10-12(3)25-21-14/h10,13H,6-9,11H2,1-5H3,(H,18,21,24)/p+1/t13-/m0/s1
InChIKeyBBJMXFAAPFZNSB-ZDUSSCGKSA-O
MW381.53 g/mol
LogP1.70
Rot. Bonds10

About [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2669305) has the molecular formula C17H29N6O2S+ and a molecular weight of 381.53 g/mol. Its IUPAC name is [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2669305
Molecular FormulaC17H29N6O2S+
Molecular Weight381.53 g/mol
Exact Mass381.21
IUPAC Name[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H](CC)[NH+](C)C
InChIInChI=1S/C17H28N6O2S/c1-6-8-9-23-16(13(7-2)22(4)5)19-20-17(23)26-11-15(24)18-14-10-12(3)25-21-14/h10,13H,6-9,11H2,1-5H3,(H,18,21,24)/p+1/t13-/m0/s1
InChIKeyBBJMXFAAPFZNSB-ZDUSSCGKSA-O
XLogP1.70
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[4-butyl-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669277
[(1S)-1-[4-butyl-5-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252787
[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2128592
[(1R)-1-[4-butyl-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252954
[(1S)-1-[4-butyl-5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665763
[(1R)-1-[4-butyl-5-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252780
[(1S)-1-[4-butyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252936
[(1R)-1-[4-butyl-5-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252893
[(1R)-1-[5-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252748
[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2541873
[(1R)-1-[4-butyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252798
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1451295

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2669305) is [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CCCCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H](CC)[NH+](C)C.
What is the InChIKey of [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is BBJMXFAAPFZNSB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H28N6O2S/c1-6-8-9-23-16(13(7-2)22(4)5)19-20-17(23)26-11-15(24)18-14-10-12(3)25-21-14/h10,13H,6-9,11H2,1-5H3,(H,18,21,24)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 381.53 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-butyl-5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2669305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).