N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H24N4O3S — CID 91789474

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CSc1nncn1C
InChIInChI=1S/C15H24N4O3S/c1-11(2)4-7-22-13-5-6-21-8-12(13)17-14(20)9-23-15-18-16-10-19(15)3/h4,10,12-13H,5-9H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyJJSJMVXNAAGVMY-OLZOCXBDSA-N
MW340.45 g/mol
LogP1.16
Rot. Bonds7

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 91789474) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID91789474
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CSc1nncn1C
InChIInChI=1S/C15H24N4O3S/c1-11(2)4-7-22-13-5-6-21-8-12(13)17-14(20)9-23-15-18-16-10-19(15)3/h4,10,12-13H,5-9H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyJJSJMVXNAAGVMY-OLZOCXBDSA-N
XLogP1.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 133266943
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 133267438
2-imidazol-1-yl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133266485
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 133264846
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515024
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-(2-phenylimidazol-1-yl)acetamide
CID 91795862
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
2-(2,4-dimethoxyphenyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91793943
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91761513
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 91789474) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)CSc1nncn1C.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JJSJMVXNAAGVMY-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-11(2)4-7-22-13-5-6-21-8-12(13)17-14(20)9-23-15-18-16-10-19(15)3/h4,10,12-13H,5-9H2,1-3H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 340.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 91789474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).