2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C26H31N5O2S — CID 55589616

IUPAC2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C(C)C)nnc2C2CC2)c1
InChIInChI=1S/C26H31N5O2S/c1-15(2)22-11-6-8-16(3)23(22)28-25(33)17(4)34-26-30-29-24(19-12-13-19)31(26)21-10-7-9-20(14-21)27-18(5)32/h6-11,14-15,17,19H,12-13H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyOUDTWUAAKYBOPI-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.65
Rot. Bonds8

About 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 55589616) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID55589616
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)Nc1cccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C(C)C)nnc2C2CC2)c1
InChIInChI=1S/C26H31N5O2S/c1-15(2)22-11-6-8-16(3)23(22)28-25(33)17(4)34-26-30-29-24(19-12-13-19)31(26)21-10-7-9-20(14-21)27-18(5)32/h6-11,14-15,17,19H,12-13H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyOUDTWUAAKYBOPI-UHFFFAOYSA-N
XLogP5.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 46593897
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 55590330
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
N-[3-[3-cyclopropyl-5-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 43061234
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46685152
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 46618902
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112780171
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 51244869

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 55589616) is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is CC(=O)Nc1cccc(-n2c(SC(C)C(=O)Nc3c(C)cccc3C(C)C)nnc2C2CC2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is OUDTWUAAKYBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-15(2)22-11-6-8-16(3)23(22)28-25(33)17(4)34-26-30-29-24(19-12-13-19)31(26)21-10-7-9-20(14-21)27-18(5)32/h6-11,14-15,17,19H,12-13H2,1-5H3,(H,27,32)(H,28,33).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 477.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 55589616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).