N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H31N5O5S2 — CID 51707953

IUPACN-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C22H31N5O5S2/c1-31-18-9-7-17(8-10-18)23-20(28)15-33-22-25-24-21(27(22)14-19-6-4-12-32-19)16-5-3-11-26(13-16)34(2,29)30/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,23,28)/t16-,19-/m1/s1
InChIKeyILQUEUABLULSRB-VQIMIIECSA-N
MW509.65 g/mol
LogP2.34
Rot. Bonds9

About N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51707953) has the molecular formula C22H31N5O5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID51707953
Molecular FormulaC22H31N5O5S2
Molecular Weight509.65 g/mol
Exact Mass509.18
IUPAC NameN-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C22H31N5O5S2/c1-31-18-9-7-17(8-10-18)23-20(28)15-33-22-25-24-21(27(22)14-19-6-4-12-32-19)16-5-3-11-26(13-16)34(2,29)30/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,23,28)/t16-,19-/m1/s1
InChIKeyILQUEUABLULSRB-VQIMIIECSA-N
XLogP2.34
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716958
2-[[4-ethyl-5-(1-methylsulfonylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17354226
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4168105
N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25382573
N-(4-methoxyphenyl)-4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 98408937
N-(4-fluorophenyl)-2-[[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 16537732
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17060417
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457474
2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 864515
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51707953) is N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILQUEUABLULSRB-VQIMIIECSA-N. The full InChI is InChI=1S/C22H31N5O5S2/c1-31-18-9-7-17(8-10-18)23-20(28)15-33-22-25-24-21(27(22)14-19-6-4-12-32-19)16-5-3-11-26(13-16)34(2,29)30/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,23,28)/t16-,19-/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[5-[(3R)-1-methylsulfonylpiperidin-3-yl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51707953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).