[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C17H22N4O2 — CID 95583386

IUPAC[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)23-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m0/s1
InChIKeyFSKSYVHGQZPYDD-AWEZNQCLSA-N
MW314.39 g/mol
LogP1.57
Rot. Bonds2

About [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 95583386) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID95583386
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)23-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m0/s1
InChIKeyFSKSYVHGQZPYDD-AWEZNQCLSA-N
XLogP1.57
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
[(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
1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154079
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121151004
(2S)-1-(1,3-benzoxazol-2-yl)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 99903587
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 95583386) is [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2CCCN2c2nc3ccccc3o2)CC1.
What is the InChIKey of [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FSKSYVHGQZPYDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-19-9-11-20(12-10-19)16(22)14-6-4-8-21(14)17-18-13-5-2-3-7-15(13)23-17/h2-3,5,7,14H,4,6,8-12H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 95583386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).