N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C25H23N3O2S — CID 97043883

IUPACN-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc2c(c1)OC[C@@H](CC(=O)Nc1nc3ccccc3s1)N2Cc1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-17-11-12-21-22(13-17)30-16-19(28(21)15-18-7-3-2-4-8-18)14-24(29)27-25-26-20-9-5-6-10-23(20)31-25/h2-13,19H,14-16H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyIAEHEOKBUFKLCS-LJQANCHMSA-N
MW429.55 g/mol
LogP5.40
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 97043883) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID97043883
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc2c(c1)OC[C@@H](CC(=O)Nc1nc3ccccc3s1)N2Cc1ccccc1
InChIInChI=1S/C25H23N3O2S/c1-17-11-12-21-22(13-17)30-16-19(28(21)15-18-7-3-2-4-8-18)14-24(29)27-25-26-20-9-5-6-10-23(20)31-25/h2-13,19H,14-16H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyIAEHEOKBUFKLCS-LJQANCHMSA-N
XLogP5.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92746946
2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53034079
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
(3S)-N-(1,3-benzothiazol-2-yl)-4-benzyl-5-oxomorpholine-3-carboxamide
CID 95368623
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 24535645
N-(1,3-benzothiazol-2-yl)-2-[[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]amino]acetamide
CID 25140448

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 97043883) is N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is Cc1ccc2c(c1)OC[C@@H](CC(=O)Nc1nc3ccccc3s1)N2Cc1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is IAEHEOKBUFKLCS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-11-12-21-22(13-17)30-16-19(28(21)15-18-7-3-2-4-8-18)14-24(29)27-25-26-20-9-5-6-10-23(20)31-25/h2-13,19H,14-16H2,1H3,(H,26,27,29)/t19-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 429.55 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 97043883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).