3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid

C13H17ClN6O5 — CID 166598459

IUPAC3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid
SMILESCn1nnnc1C1CN(C(=O)CCc2cc(Cl)no2)CCO1.O=CO
InChIInChI=1S/C12H15ClN6O3.CH2O2/c1-18-12(14-16-17-18)9-7-19(4-5-21-9)11(20)3-2-8-6-10(13)15-22-8;2-1-3/h6,9H,2-5,7H2,1H3;1H,(H,2,3)
InChIKeyDUXDYSFXFISNSF-UHFFFAOYSA-N
MW372.77 g/mol
LogP0.09
Rot. Bonds4

About 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid

3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid (PubChem CID 166598459) has the molecular formula C13H17ClN6O5 and a molecular weight of 372.77 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid
PubChem CID166598459
Molecular FormulaC13H17ClN6O5
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid
SMILESCn1nnnc1C1CN(C(=O)CCc2cc(Cl)no2)CCO1.O=CO
InChIInChI=1S/C12H15ClN6O3.CH2O2/c1-18-12(14-16-17-18)9-7-19(4-5-21-9)11(20)3-2-8-6-10(13)15-22-8;2-1-3/h6,9H,2-5,7H2,1H3;1H,(H,2,3)
InChIKeyDUXDYSFXFISNSF-UHFFFAOYSA-N
XLogP0.09
TPSA136.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)-1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]propan-1-one
CID 124960798
3-cyclohexyl-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one
CID 157012991
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 125010039
(6R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 125015697
[1-(4-chlorophenyl)cyclobutyl]-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]methanone
CID 157015742
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 72849128
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990
3-(3-methoxy-1,2-oxazol-5-yl)-1-[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]propan-1-one
CID 124944156
3-(3-chloro-1,2-oxazol-5-yl)-1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 70723901
3-(3-chloro-1,2-oxazol-5-yl)-1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]propan-1-one
CID 164698982

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid (CID 166598459) is 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid is Cn1nnnc1C1CN(C(=O)CCc2cc(Cl)no2)CCO1.O=CO.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid?
The InChIKey is DUXDYSFXFISNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O3.CH2O2/c1-18-12(14-16-17-18)9-7-19(4-5-21-9)11(20)3-2-8-6-10(13)15-22-8;2-1-3/h6,9H,2-5,7H2,1H3;1H,(H,2,3).
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid?
3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid has a molecular weight of 372.77 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(1-methyltetrazol-5-yl)morpholin-4-yl]propan-1-one;formic acid is sourced from PubChem (CID 166598459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).