N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C19H24N4O5S2 — CID 3178254

IUPACN-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCC1CCCO1
InChIInChI=1S/C19H24N4O5S2/c24-17(20-12-15-4-3-11-27-15)13-29-19-22-21-18(28-19)14-5-7-16(8-6-14)30(25,26)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H,20,24)
InChIKeyZOMHBGCYMBJOCQ-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.91
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3178254) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3178254
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCC1CCCO1
InChIInChI=1S/C19H24N4O5S2/c24-17(20-12-15-4-3-11-27-15)13-29-19-22-21-18(28-19)14-5-7-16(8-6-14)30(25,26)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H,20,24)
InChIKeyZOMHBGCYMBJOCQ-UHFFFAOYSA-N
XLogP1.91
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898470
N-cyclohexyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152807
2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3201499
N-[[(2R)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429463
N-[[(2S)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429464
2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 3221358
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 649171
N-(3-acetylphenyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 648484
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152174
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152171
N,N-diethyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152538
ethyl 2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1152578

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3178254) is N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZOMHBGCYMBJOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c24-17(20-12-15-4-3-11-27-15)13-29-19-22-21-18(28-19)14-5-7-16(8-6-14)30(25,26)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H,20,24).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3178254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).