7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

C17H16ClN3O3S — CID 91443590

IUPAC7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C17H16ClN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyNDHQVISGAWQFJR-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.03
Rot. Bonds3

About 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 91443590) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID91443590
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C17H16ClN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyNDHQVISGAWQFJR-UHFFFAOYSA-N
XLogP4.03
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-pyridin-2-yl-1,2-benzoxazole-5-carbaldehyde
CID 91052837
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(methoxymethyl)-1,2-benzoxazole-5-carbaldehyde
CID 123323162
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridin-2-yl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 86658114
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
CID 87398890
[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-pyrimidin-4-yl-1,2-benzoxazol-5-yl]methanol
CID 77291552
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(2-methyl-1,2,4-triazol-3-yl)-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 91133483
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
[7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridin-3-yl-1,2-benzoxazol-5-yl]methanol
CID 67377212
7-chloro-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-[1,2]oxazolo[4,5-b]pyridine-5-carbaldehyde
CID 86658116
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-formyl-3-(4-methyl-2-oxo-1,3-oxazol-3-yl)-1,2-benzoxazole-7-carbonitrile
CID 175274625

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (CID 91443590) is 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2Cl)CC(C)O1.
What is the InChIKey of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is NDHQVISGAWQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 377.85 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2,6-dimethylmorpholin-4-yl)-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 91443590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).