ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate

C19H22ClN5O4 — CID 125127304

IUPACethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C19H22ClN5O4/c1-2-28-19(27)24-9-7-23(8-10-24)18(26)17-15-12-29-16(11-25(15)22-21-17)13-3-5-14(20)6-4-13/h3-6,16H,2,7-12H2,1H3/t16-/m0/s1
InChIKeyMCQKNRLGJPRVMT-INIZCTEOSA-N
MW419.87 g/mol
LogP2.12
Rot. Bonds3

About ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 125127304) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate
PubChem CID125127304
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Nameethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C19H22ClN5O4/c1-2-28-19(27)24-9-7-23(8-10-24)18(26)17-15-12-29-16(11-25(15)22-21-17)13-3-5-14(20)6-4-13/h3-6,16H,2,7-12H2,1H3/t16-/m0/s1
InChIKeyMCQKNRLGJPRVMT-INIZCTEOSA-N
XLogP2.12
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
CID 91890722
1-[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 87053626
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 87053621
1-[4-[(6S)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-2-thiophen-3-ylethanone
CID 125129094
[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 125128968
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 125127323
6-(4-chlorophenyl)-N-propyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890861
(5-chloro-2-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053534
[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 87053663
1-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 91889300
phenyl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
CID 87053573

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate (CID 125127304) is ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is MCQKNRLGJPRVMT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-2-28-19(27)24-9-7-23(8-10-24)18(26)17-15-12-29-16(11-25(15)22-21-17)13-3-5-14(20)6-4-13/h3-6,16H,2,7-12H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 125127304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).