(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H22FN5O4S — CID 7278206

IUPAC(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(N)=O
InChIInChI=1S/C17H22FN5O4S/c1-10(8-26-3)23-14(9-27-13-7-5-4-6-12(13)18)21-22-17(23)28-11(2)15(24)20-16(19)25/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,24,25)/t10-,11-/m1/s1
InChIKeyCNYICLPJIRZMCU-GHMZBOCLSA-N
MW411.46 g/mol
LogP1.88
Rot. Bonds9

About (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7278206) has the molecular formula C17H22FN5O4S and a molecular weight of 411.46 g/mol. Its IUPAC name is (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7278206
Molecular FormulaC17H22FN5O4S
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(N)=O
InChIInChI=1S/C17H22FN5O4S/c1-10(8-26-3)23-14(9-27-13-7-5-4-6-12(13)18)21-22-17(23)28-11(2)15(24)20-16(19)25/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,24,25)/t10-,11-/m1/s1
InChIKeyCNYICLPJIRZMCU-GHMZBOCLSA-N
XLogP1.88
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26927434
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634224
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7634221
N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 7634217
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7278190
methyl 4-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42071901
N-cyclopropyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7634240
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 16542794
N-(4-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376377
N-[4-(difluoromethoxy)phenyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41056661
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7278206) is (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CNYICLPJIRZMCU-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H22FN5O4S/c1-10(8-26-3)23-14(9-27-13-7-5-4-6-12(13)18)21-22-17(23)28-11(2)15(24)20-16(19)25/h4-7,10-11H,8-9H2,1-3H3,(H3,19,20,24,25)/t10-,11-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 411.46 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7278206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).