N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H31N5O3S — CID 42988424

IUPACN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(-c3ccoc3C)n2C)N2CCCCC2)cc1
InChIInChI=1S/C24H31N5O3S/c1-17-20(11-14-32-17)23-26-27-24(28(23)2)33-16-22(30)25-15-21(29-12-5-4-6-13-29)18-7-9-19(31-3)10-8-18/h7-11,14,21H,4-6,12-13,15-16H2,1-3H3,(H,25,30)
InChIKeyHNAVFVFMYVWHJR-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.83
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42988424) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42988424
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(-c3ccoc3C)n2C)N2CCCCC2)cc1
InChIInChI=1S/C24H31N5O3S/c1-17-20(11-14-32-17)23-26-27-24(28(23)2)33-16-22(30)25-15-21(29-12-5-4-6-13-29)18-7-9-19(31-3)10-8-18/h7-11,14,21H,4-6,12-13,15-16H2,1-3H3,(H,25,30)
InChIKeyHNAVFVFMYVWHJR-UHFFFAOYSA-N
XLogP3.83
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987876
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CID 112789941
N-[2-(2-methoxyphenyl)ethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807165
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55522655
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997675
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CID 17410478
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112781138
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807115
N-(4-methoxy-2-nitrophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817533
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)acetamide
CID 110620748
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CID 17013722

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42988424) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(C(CNC(=O)CSc2nnc(-c3ccoc3C)n2C)N2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HNAVFVFMYVWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-17-20(11-14-32-17)23-26-27-24(28(23)2)33-16-22(30)25-15-21(29-12-5-4-6-13-29)18-7-9-19(31-3)10-8-18/h7-11,14,21H,4-6,12-13,15-16H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42988424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).