5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C23H23N3O2S — CID 66648586

IUPAC5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2ccc3c(c2)OCCN3c2nc3c(s2)C(=O)CC(C)(C)C3)cn1
InChIInChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-18-20(10-15)28-9-8-26(18)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyBAZWSLOVKLETCD-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.20
Rot. Bonds2

About 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66648586) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66648586
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(-c2ccc3c(c2)OCCN3c2nc3c(s2)C(=O)CC(C)(C)C3)cn1
InChIInChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-18-20(10-15)28-9-8-26(18)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyBAZWSLOVKLETCD-UHFFFAOYSA-N
XLogP5.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24955799
5,5-dimethyl-2-[6-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648603
2-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648542
N-[2-(dimethylamino)ethyl]-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 66648268
2-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66653436
2-(6-anilino-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24956519
2-(6-imidazol-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66648414
7,7-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66648556
2-[6-(6-methoxy-3-pyridinyl)-7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66648281
6,6-dimethyl-2-[6-(1H-pyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44593631
5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932708
2-(6-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 44577917

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 66648586) is 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccc(-c2ccc3c(c2)OCCN3c2nc3c(s2)C(=O)CC(C)(C)C3)cn1.
What is the InChIKey of 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is BAZWSLOVKLETCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-4-5-16(13-24-14)15-6-7-18-20(10-15)28-9-8-26(18)22-25-17-11-23(2,3)12-19(27)21(17)29-22/h4-7,10,13H,8-9,11-12H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 405.52 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[7-(6-methyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66648586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).