2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C20H26N4O2S — CID 1457468

IUPAC2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(C2CC2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H26N4O2S/c1-13-5-3-6-14(2)18(13)21-17(25)12-27-20-23-22-19(15-8-9-15)24(20)11-16-7-4-10-26-16/h3,5-6,15-16H,4,7-12H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyHOMULWMAVSXTFP-MRXNPFEDSA-N
MW386.52 g/mol
LogP3.68
Rot. Bonds7

About 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 1457468) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID1457468
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(C2CC2)n1C[C@H]1CCCO1
InChIInChI=1S/C20H26N4O2S/c1-13-5-3-6-14(2)18(13)21-17(25)12-27-20-23-22-19(15-8-9-15)24(20)11-16-7-4-10-26-16/h3,5-6,15-16H,4,7-12H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyHOMULWMAVSXTFP-MRXNPFEDSA-N
XLogP3.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457474
2-[[5-cyclopropyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 1457472
N-(3-chlorophenyl)-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3215001
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 19726671
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19726673
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
N-benzyl-2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19726684
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2411931
N-(2,6-dichlorophenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17284725
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3504498

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 1457468) is 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(C2CC2)n1C[C@H]1CCCO1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is HOMULWMAVSXTFP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-13-5-3-6-14(2)18(13)21-17(25)12-27-20-23-22-19(15-8-9-15)24(20)11-16-7-4-10-26-16/h3,5-6,15-16H,4,7-12H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 1457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).