(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide

C19H26N4O2S — CID 26342023

IUPAC(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCSc1nnc(CNC(=O)[C@H]2CCOC(C)(C)C2)n1Cc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-19(2)11-15(9-10-25-19)17(24)20-12-16-21-22-18(26-3)23(16)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)/t15-/m0/s1
InChIKeyQAHPQTCHTVBCQD-HNNXBMFYSA-N
MW374.51 g/mol
LogP2.87
Rot. Bonds6

About (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide

(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 26342023) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID26342023
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCSc1nnc(CNC(=O)[C@H]2CCOC(C)(C)C2)n1Cc1ccccc1
InChIInChI=1S/C19H26N4O2S/c1-19(2)11-15(9-10-25-19)17(24)20-12-16-21-22-18(26-3)23(16)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)/t15-/m0/s1
InChIKeyQAHPQTCHTVBCQD-HNNXBMFYSA-N
XLogP2.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Related Compounds

(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 42171044
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
CID 42432750
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 42434811
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 42499126
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide (CID 26342023) is (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide is CSc1nnc(CNC(=O)[C@H]2CCOC(C)(C)C2)n1Cc1ccccc1.
What is the InChIKey of (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is QAHPQTCHTVBCQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-19(2)11-15(9-10-25-19)17(24)20-12-16-21-22-18(26-3)23(16)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide?
(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 26342023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).