2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

C21H32N5O2S+ — CID 7488600

IUPAC2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1
InChIInChI=1S/C21H31N5O2S/c1-4-12-22-19(27)15-29-21-24-23-20(16(2)25-13-6-5-7-14-25)26(21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H,22,27)/p+1/t16-/m1/s1
InChIKeyVZWYQBIUECXXCG-MRXNPFEDSA-O
MW418.59 g/mol
LogP2.02
Rot. Bonds9

About 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide

2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 7488600) has the molecular formula C21H32N5O2S+ and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID7488600
Molecular FormulaC21H32N5O2S+
Molecular Weight418.59 g/mol
Exact Mass418.23
IUPAC Name2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1
InChIInChI=1S/C21H31N5O2S/c1-4-12-22-19(27)15-29-21-24-23-20(16(2)25-13-6-5-7-14-25)26(21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H,22,27)/p+1/t16-/m1/s1
InChIKeyVZWYQBIUECXXCG-MRXNPFEDSA-O
XLogP2.02
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488609
(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9267600
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7249581
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2115269
N-carbamoyl-2-[[4-(4-methoxyphenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7488607
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2563909
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
N-[2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carboxamide
CID 40862877
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205
N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41218615
2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8527600

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 7488600) is 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is VZWYQBIUECXXCG-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H31N5O2S/c1-4-12-22-19(27)15-29-21-24-23-20(16(2)25-13-6-5-7-14-25)26(21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H,22,27)/p+1/t16-/m1/s1.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 418.59 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7488600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).