N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

C22H28N6O2S2 — CID 36987876

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc([C@@H](CNC(=O)CSc2nnnn2Cc2cccs2)N2CCCCC2)cc1
InChIInChI=1S/C22H28N6O2S2/c1-30-18-9-7-17(8-10-18)20(27-11-3-2-4-12-27)14-23-21(29)16-32-22-24-25-26-28(22)15-19-6-5-13-31-19/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H,23,29)/t20-/m1/s1
InChIKeyGLXHRGDVMJFJRZ-HXUWFJFHSA-N
MW472.64 g/mol
LogP3.23
Rot. Bonds10

About N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 36987876) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID36987876
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc([C@@H](CNC(=O)CSc2nnnn2Cc2cccs2)N2CCCCC2)cc1
InChIInChI=1S/C22H28N6O2S2/c1-30-18-9-7-17(8-10-18)20(27-11-3-2-4-12-27)14-23-21(29)16-32-22-24-25-26-28(22)15-19-6-5-13-31-19/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H,23,29)/t20-/m1/s1
InChIKeyGLXHRGDVMJFJRZ-HXUWFJFHSA-N
XLogP3.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110301837
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
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
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 55997675
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 17014765
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 112781138
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 39988474
N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18152062

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (CID 36987876) is N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc([C@@H](CNC(=O)CSc2nnnn2Cc2cccs2)N2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is GLXHRGDVMJFJRZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-30-18-9-7-17(8-10-18)20(27-11-3-2-4-12-27)14-23-21(29)16-32-22-24-25-26-28(22)15-19-6-5-13-31-19/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H,23,29)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 472.64 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 36987876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).