N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20F2N4O2S — CID 8988560

IUPACN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O2S/c1-2-26-13-23-25-20(26)29-12-17(27)24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,13,18-19H,2,12H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyYBNRJXMCQPAELV-SFHVURJKSA-N
MW418.47 g/mol
LogP3.90
Rot. Bonds9

About N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8988560) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8988560
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC NameN-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N4O2S/c1-2-26-13-23-25-20(26)29-12-17(27)24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,13,18-19H,2,12H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyYBNRJXMCQPAELV-SFHVURJKSA-N
XLogP3.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

ethyl 2-[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8594821
methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344503
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8987730
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914596
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 8987761
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880189

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8988560) is N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1cnnc1SCC(=O)N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YBNRJXMCQPAELV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-2-26-13-23-25-20(26)29-12-17(27)24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,13,18-19H,2,12H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8988560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).