(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

C20H24N4O5 — CID 30720356

IUPAC(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)on1
InChIInChI=1S/C20H24N4O5/c1-13-11-18(29-22-13)21-19(25)14(2)23-7-9-24(10-8-23)20(26)17-12-27-15-5-3-4-6-16(15)28-17/h3-6,11,14,17H,7-10,12H2,1-2H3,(H,21,25)/t14-,17+/m0/s1
InChIKeyQZLUJSUBXUIGLU-WMLDXEAASA-N
MW400.44 g/mol
LogP1.29
Rot. Bonds4

About (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (PubChem CID 30720356) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
PubChem CID30720356
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
SMILESCc1cc(NC(=O)[C@H](C)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)on1
InChIInChI=1S/C20H24N4O5/c1-13-11-18(29-22-13)21-19(25)14(2)23-7-9-24(10-8-23)20(26)17-12-27-15-5-3-4-6-16(15)28-17/h3-6,11,14,17H,7-10,12H2,1-2H3,(H,21,25)/t14-,17+/m0/s1
InChIKeyQZLUJSUBXUIGLU-WMLDXEAASA-N
XLogP1.29
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897028
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 32712835
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 167750852
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 34897079
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
(2R)-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 95148704
(2S)-N-(3-methyl-1,2-oxazol-5-yl)-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]propanamide
CID 95568099
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
CID 8710984
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide (CID 30720356) is (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is Cc1cc(NC(=O)[C@H](C)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)on1.
What is the InChIKey of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
The InChIKey is QZLUJSUBXUIGLU-WMLDXEAASA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-11-18(29-22-13)21-19(25)14(2)23-7-9-24(10-8-23)20(26)17-12-27-15-5-3-4-6-16(15)28-17/h3-6,11,14,17H,7-10,12H2,1-2H3,(H,21,25)/t14-,17+/m0/s1.
What are the key properties of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide?
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide has a molecular weight of 400.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 30720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).