2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C21H21N3O2S — CID 92746946

IUPAC2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(CN2c3ccccc3OC[C@@H]2CC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15-6-8-16(9-7-15)13-24-17(12-20(25)23-21-22-10-11-27-21)14-26-19-5-3-2-4-18(19)24/h2-11,17H,12-14H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyXHHNBGNHMKSCGY-KRWDZBQOSA-N
MW379.49 g/mol
LogP4.25
Rot. Bonds5

About 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 92746946) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID92746946
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(CN2c3ccccc3OC[C@@H]2CC(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H21N3O2S/c1-15-6-8-16(9-7-15)13-24-17(12-20(25)23-21-22-10-11-27-21)14-26-19-5-3-2-4-18(19)24/h2-11,17H,12-14H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyXHHNBGNHMKSCGY-KRWDZBQOSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 53077842
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92710411
N-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 53077931
N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 97043883
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
(3S)-3-methyl-4-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 124576110
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53034034
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
2-[methyl-[(4-methylphenyl)methyl]amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134036

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 92746946) is 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(CN2c3ccccc3OC[C@@H]2CC(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XHHNBGNHMKSCGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-6-8-16(9-7-15)13-24-17(12-20(25)23-21-22-10-11-27-21)14-26-19-5-3-2-4-18(19)24/h2-11,17H,12-14H2,1H3,(H,22,23,25)/t17-/m0/s1.
What are the key properties of 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 92746946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).