N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide

C21H30N6O4S2 — CID 129420065

IUPACN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1
InChIInChI=1S/C21H30N6O4S2/c1-15-10-16(2)12-26(11-15)33(29,30)19-7-5-17(6-8-19)22-20(28)14-32-21-23-24-25-27(21)13-18-4-3-9-31-18/h5-8,15-16,18H,3-4,9-14H2,1-2H3,(H,22,28)/t15-,16+,18-/m1/s1
InChIKeySWEILBMTDATQKT-SOLBZPMBSA-N
MW494.64 g/mol
LogP2.25
Rot. Bonds8

About N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 129420065) has the molecular formula C21H30N6O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID129420065
Molecular FormulaC21H30N6O4S2
Molecular Weight494.64 g/mol
Exact Mass494.18
IUPAC NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1
InChIInChI=1S/C21H30N6O4S2/c1-15-10-16(2)12-26(11-15)33(29,30)19-7-5-17(6-8-19)22-20(28)14-32-21-23-24-25-27(21)13-18-4-3-9-31-18/h5-8,15-16,18H,3-4,9-14H2,1-2H3,(H,22,28)/t15-,16+,18-/m1/s1
InChIKeySWEILBMTDATQKT-SOLBZPMBSA-N
XLogP2.25
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259136
(2S)-N-(4-morpholin-4-ylsulfonylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 41077135
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 41213948
N-(4-chloro-2-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259132
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 41213947
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9454076
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365
2-[[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 24523077
N-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51240238

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide (CID 129420065) is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is SWEILBMTDATQKT-SOLBZPMBSA-N. The full InChI is InChI=1S/C21H30N6O4S2/c1-15-10-16(2)12-26(11-15)33(29,30)19-7-5-17(6-8-19)22-20(28)14-32-21-23-24-25-27(21)13-18-4-3-9-31-18/h5-8,15-16,18H,3-4,9-14H2,1-2H3,(H,22,28)/t15-,16+,18-/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 494.64 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 129420065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).