[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C17H22N4O4S — CID 97427936

IUPAC[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N4O4S/c1-26(23,24)20-11-9-19(10-12-20)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)25-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m1/s1
InChIKeyCDUHZVIRSJNLIB-CQSZACIVSA-N
MW378.45 g/mol
LogP0.90
Rot. Bonds3

About [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 97427936) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID97427936
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N4O4S/c1-26(23,24)20-11-9-19(10-12-20)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)25-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m1/s1
InChIKeyCDUHZVIRSJNLIB-CQSZACIVSA-N
XLogP0.90
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 97427927
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178729
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241050
1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154079
1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 126850565
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121151004
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 97427936) is [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2c2nc3ccccc3o2)CC1.
What is the InChIKey of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CDUHZVIRSJNLIB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-26(23,24)20-11-9-19(10-12-20)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)25-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 378.45 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 97427936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).