[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone

C19H17N3O2S — CID 99817841

IUPAC[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1csc(-c3ccccn3)n1)C[C@H](C)O2
InChIInChI=1S/C19H17N3O2S/c1-12-6-7-17-16(9-12)22(10-13(2)24-17)19(23)15-11-25-18(21-15)14-5-3-4-8-20-14/h3-9,11,13H,10H2,1-2H3/t13-/m0/s1
InChIKeyZVAOTLKLEFXYMS-ZDUSSCGKSA-N
MW351.43 g/mol
LogP3.94
Rot. Bonds2

About [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone

[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 99817841) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID99817841
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc2c(c1)N(C(=O)c1csc(-c3ccccn3)n1)C[C@H](C)O2
InChIInChI=1S/C19H17N3O2S/c1-12-6-7-17-16(9-12)22(10-13(2)24-17)19(23)15-11-25-18(21-15)14-5-3-4-8-20-14/h3-9,11,13H,10H2,1-2H3/t13-/m0/s1
InChIKeyZVAOTLKLEFXYMS-ZDUSSCGKSA-N
XLogP3.94
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 96568872
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 119041924
(2,4-dimethylpiperazin-1-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 71877261
N,N-dimethyl-4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42897345
[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 99817323
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 119033097
[(3R)-3-(methylamino)piperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 124574925
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 95051883
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 53016784
N-cyclopropyl-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 110647283
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51065302
1-(2-methylmorpholin-4-yl)-3-(2-pyridin-2-yl-1,3-thiazol-4-yl)propan-1-one
CID 110631362

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone (CID 99817841) is [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone is Cc1ccc2c(c1)N(C(=O)c1csc(-c3ccccn3)n1)C[C@H](C)O2.
What is the InChIKey of [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is ZVAOTLKLEFXYMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-6-7-17-16(9-12)22(10-13(2)24-17)19(23)15-11-25-18(21-15)14-5-3-4-8-20-14/h3-9,11,13H,10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone?
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 351.43 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 99817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).