(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C21H27N3O3S — CID 171143336

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc(C)c(C(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)s1
InChIInChI=1S/C21H27N3O3S/c1-14-13-27-19-5-4-17(11-23-6-8-26-9-7-23)10-18(19)12-24(14)21(25)20-15(2)22-16(3)28-20/h4-5,10,14H,6-9,11-13H2,1-3H3
InChIKeyOCPBIXGEMCWLFS-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.02
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 171143336) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID171143336
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1nc(C)c(C(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)s1
InChIInChI=1S/C21H27N3O3S/c1-14-13-27-19-5-4-17(11-23-6-8-26-9-7-23)10-18(19)12-24(14)21(25)20-15(2)22-16(3)28-20/h4-5,10,14H,6-9,11-13H2,1-3H3
InChIKeyOCPBIXGEMCWLFS-UHFFFAOYSA-N
XLogP3.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Related Compounds

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143332
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143374
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
(3-methylmorpholin-4-yl)-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110309752
N-benzyl-3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 171143376
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94095663
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94600145
N-cyclopropyl-N-[[4-(3,5-dimethylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]methanesulfonamide
CID 171143361
1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 171143336) is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc(C)c(C(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is OCPBIXGEMCWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-13-27-19-5-4-17(11-23-6-8-26-9-7-23)10-18(19)12-24(14)21(25)20-15(2)22-16(3)28-20/h4-5,10,14H,6-9,11-13H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 401.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 171143336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).