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

C22H34N5O2S+ — CID 9267600

IUPAC(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)NC(C)C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H33N5O2S/c1-15(2)23-21(28)17(4)30-22-25-24-20(16(3)26-13-7-6-8-14-26)27(22)18-9-11-19(29-5)12-10-18/h9-12,15-17H,6-8,13-14H2,1-5H3,(H,23,28)/p+1/t16-,17-/m1/s1
InChIKeyDNMRWDXJIFDNDT-IAGOWNOFSA-O
MW432.61 g/mol
LogP2.41
Rot. Bonds8

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

(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 9267600) has the molecular formula C22H34N5O2S+ and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID9267600
Molecular FormulaC22H34N5O2S+
Molecular Weight432.61 g/mol
Exact Mass432.24
IUPAC Name(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(-n2c(S[C@H](C)C(=O)NC(C)C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H33N5O2S/c1-15(2)23-21(28)17(4)30-22-25-24-20(16(3)26-13-7-6-8-14-26)27(22)18-9-11-19(29-5)12-10-18/h9-12,15-17H,6-8,13-14H2,1-5H3,(H,23,28)/p+1/t16-,17-/m1/s1
InChIKeyDNMRWDXJIFDNDT-IAGOWNOFSA-O
XLogP2.41
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide with MolForge

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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
2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7488600
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
N-cyclopentyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781817
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
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 112781936
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
N-(3-acetamidophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883991

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of (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) is (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is COc1ccc(-n2c(S[C@H](C)C(=O)NC(C)C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is DNMRWDXJIFDNDT-IAGOWNOFSA-O. The full InChI is InChI=1S/C22H33N5O2S/c1-15(2)23-21(28)17(4)30-22-25-24-20(16(3)26-13-7-6-8-14-26)27(22)18-9-11-19(29-5)12-10-18/h9-12,15-17H,6-8,13-14H2,1-5H3,(H,23,28)/p+1/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
(2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 432.61 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-methoxyphenyl)-5-[(1R)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9267600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).