(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C20H18ClN5O3 — CID 125127365

IUPAC(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C20H18ClN5O3/c1-12(27)22-15-6-8-16(9-7-15)23-20(28)19-17-11-29-18(10-26(17)25-24-19)13-2-4-14(21)5-3-13/h2-9,18H,10-11H2,1H3,(H,22,27)(H,23,28)/t18-/m0/s1
InChIKeyMPEWVXINWSZCMB-SFHVURJKSA-N
MW411.85 g/mol
LogP3.41
Rot. Bonds4

About (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 125127365) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID125127365
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)cc1
InChIInChI=1S/C20H18ClN5O3/c1-12(27)22-15-6-8-16(9-7-15)23-20(28)19-17-11-29-18(10-26(17)25-24-19)13-2-4-14(21)5-3-13/h2-9,18H,10-11H2,1H3,(H,22,27)(H,23,28)/t18-/m0/s1
InChIKeyMPEWVXINWSZCMB-SFHVURJKSA-N
XLogP3.41
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-N,6-bis(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127408
6-(4-chlorophenyl)-N-propyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890861
(6R)-N-(4-methylphenyl)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128243
(6R)-6-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127480
6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 87053939
(6R)-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127765
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284
(6R)-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128122
(6S)-N-(3-fluoro-4-methylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126540
[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-pyrrolidin-1-ylmethanone
CID 91890722
(6R)-6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127930
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893757

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 125127365) is (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)cc1.
What is the InChIKey of (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is MPEWVXINWSZCMB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-12(27)22-15-6-8-16(9-7-15)23-20(28)19-17-11-29-18(10-26(17)25-24-19)13-2-4-14(21)5-3-13/h2-9,18H,10-11H2,1H3,(H,22,27)(H,23,28)/t18-/m0/s1.
What are the key properties of (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
(6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-acetamidophenyl)-6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 125127365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).