N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C22H31N5O2S2 — CID 55997675

IUPACN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(N3CCCC3)s2)N2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2S2/c1-29-18-9-7-17(8-10-18)19(26-11-3-2-4-12-26)15-23-20(28)16-30-22-25-24-21(31-22)27-13-5-6-14-27/h7-10,19H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyNTNDIJRIQJGXID-UHFFFAOYSA-N
MW461.66 g/mol
LogP3.58
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 55997675) has the molecular formula C22H31N5O2S2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID55997675
Molecular FormulaC22H31N5O2S2
Molecular Weight461.66 g/mol
Exact Mass461.19
IUPAC NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CSc2nnc(N3CCCC3)s2)N2CCCCC2)cc1
InChIInChI=1S/C22H31N5O2S2/c1-29-18-9-7-17(8-10-18)19(26-11-3-2-4-12-26)15-23-20(28)16-30-22-25-24-21(31-22)27-13-5-6-14-27/h7-10,19H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyNTNDIJRIQJGXID-UHFFFAOYSA-N
XLogP3.58
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112781138
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987876
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
2-(2-hydroxyphenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 60615784
2-(4-chlorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40897308
2-(4-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]acetamide
CID 17013722
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 46529074
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylthiadiazole-5-carboxamide
CID 35578681
4-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829586

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 55997675) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1ccc(C(CNC(=O)CSc2nnc(N3CCCC3)s2)N2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is NTNDIJRIQJGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S2/c1-29-18-9-7-17(8-10-18)19(26-11-3-2-4-12-26)15-23-20(28)16-30-22-25-24-21(31-22)27-13-5-6-14-27/h7-10,19H,2-6,11-16H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 461.66 g/mol, XLogP of 3.58, 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-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55997675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).