(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C28H29N5O2S — CID 2547704

IUPAC(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1cccc(CC)c1-n1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccnc1
InChIInChI=1S/C28H29N5O2S/c1-5-20-10-7-11-21(6-2)25(20)33-26(23-13-9-15-29-17-23)31-32-28(33)36-19(4)27(35)30-24-14-8-12-22(16-24)18(3)34/h7-17,19H,5-6H2,1-4H3,(H,30,35)/t19-/m1/s1
InChIKeyAPYVKUPIACZDKO-LJQANCHMSA-N
MW499.64 g/mol
LogP5.78
Rot. Bonds9

About (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2547704) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2547704
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1cccc(CC)c1-n1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccnc1
InChIInChI=1S/C28H29N5O2S/c1-5-20-10-7-11-21(6-2)25(20)33-26(23-13-9-15-29-17-23)31-32-28(33)36-19(4)27(35)30-24-14-8-12-22(16-24)18(3)34/h7-17,19H,5-6H2,1-4H3,(H,30,35)/t19-/m1/s1
InChIKeyAPYVKUPIACZDKO-LJQANCHMSA-N
XLogP5.78
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547752
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
(2S)-N-(3-acetylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51698476
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618223
(2S)-N-(3-acetylphenyl)-2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2383681
N-(1,3-benzodioxol-5-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2435094
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41138554
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
(2R)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 8917284

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2547704) is (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1cccc(CC)c1-n1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccnc1.
What is the InChIKey of (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is APYVKUPIACZDKO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-5-20-10-7-11-21(6-2)25(20)33-26(23-13-9-15-29-17-23)31-32-28(33)36-19(4)27(35)30-24-14-8-12-22(16-24)18(3)34/h7-17,19H,5-6H2,1-4H3,(H,30,35)/t19-/m1/s1.
What are the key properties of (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 499.64 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2547704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).