(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid

C19H21Cl2N3O3 — CID 139461465

IUPAC(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1C(=O)O
InChIInChI=1S/C19H21Cl2N3O3/c1-11-9-23(7-8-24(11)19(25)26)10-13-17(22-27-18(13)12-5-6-12)16-14(20)3-2-4-15(16)21/h2-4,11-12H,5-10H2,1H3,(H,25,26)/t11-/m0/s1
InChIKeyBMNZOIDEYYMYJK-NSHDSACASA-N
MW410.30 g/mol
LogP4.71
Rot. Bonds4

About (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 139461465) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID139461465
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1C(=O)O
InChIInChI=1S/C19H21Cl2N3O3/c1-11-9-23(7-8-24(11)19(25)26)10-13-17(22-27-18(13)12-5-6-12)16-14(20)3-2-4-15(16)21/h2-4,11-12H,5-10H2,1H3,(H,25,26)/t11-/m0/s1
InChIKeyBMNZOIDEYYMYJK-NSHDSACASA-N
XLogP4.71
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

2-[(2R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 169422740
2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide
CID 139473781
methyl 2-[(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylate
CID 139473779
3-[[1-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
CID 175359120
(5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146540964
(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139345692
2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1,3-benzothiazole-6-carboxylic acid
CID 134416606
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
4-(chloromethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;methyl 3-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]piperazin-1-yl]benzoate;methyl 3-piperazin-1-ylbenzoate
CID 160689939
methyl 4-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]benzoate
CID 155401626
2-[(2R)-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 139463141
1-azabicyclo[3.2.1]octan-3-yl 2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]acetate
CID 142294903

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 139461465) is (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is BMNZOIDEYYMYJK-NSHDSACASA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-11-9-23(7-8-24(11)19(25)26)10-13-17(22-27-18(13)12-5-6-12)16-14(20)3-2-4-15(16)21/h2-4,11-12H,5-10H2,1H3,(H,25,26)/t11-/m0/s1.
What are the key properties of (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 410.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 139461465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).