(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C17H16N4OS — CID 95313116

IUPAC(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESC[C@@H]1CN(Cc2csc(-c3ncccn3)n2)c2ccccc2O1
InChIInChI=1S/C17H16N4OS/c1-12-9-21(14-5-2-3-6-15(14)22-12)10-13-11-23-17(20-13)16-18-7-4-8-19-16/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeyFAUZAQMMFRJXES-GFCCVEGCSA-N
MW324.41 g/mol
LogP3.39
Rot. Bonds3

About (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine

(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 95313116) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID95313116
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESC[C@@H]1CN(Cc2csc(-c3ncccn3)n2)c2ccccc2O1
InChIInChI=1S/C17H16N4OS/c1-12-9-21(14-5-2-3-6-15(14)22-12)10-13-11-23-17(20-13)16-18-7-4-8-19-16/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeyFAUZAQMMFRJXES-GFCCVEGCSA-N
XLogP3.39
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

(2S,6R)-2,6-dimethyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]morpholine
CID 94380497
4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 47052276
5-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82025087
3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82025085
4-(chloromethyl)-2-pyrimidin-2-yl-1,3-thiazole
CID 43622191
(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40797494
4-benzyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 13212017
2-methyl-4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine
CID 117007387
methyl 4-[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,3-thiazol-2-yl]benzoate
CID 71881274
4-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 95332203
1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one
CID 51093406
4-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-2-pyrimidin-2-yl-1,3-thiazole
CID 56781796

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 95313116) is (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine is C[C@@H]1CN(Cc2csc(-c3ncccn3)n2)c2ccccc2O1.
What is the InChIKey of (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FAUZAQMMFRJXES-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-9-21(14-5-2-3-6-15(14)22-12)10-13-11-23-17(20-13)16-18-7-4-8-19-16/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 324.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 95313116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).