[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C24H26N2O4S — CID 24541436

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)Sc3ccccc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C24H26N2O4S/c1-15-11-12-26(20-7-5-6-8-23(20)31-15)24(27)18-9-10-21(22(13-18)28-4)29-14-19-16(2)25-30-17(19)3/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyAMAVVBJXYWKNRS-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.41
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541436) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID24541436
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)Sc3ccccc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C24H26N2O4S/c1-15-11-12-26(20-7-5-6-8-23(20)31-15)24(27)18-9-10-21(22(13-18)28-4)29-14-19-16(2)25-30-17(19)3/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyAMAVVBJXYWKNRS-UHFFFAOYSA-N
XLogP5.41
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

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Related Compounds

[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 39997273
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 43035214
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 27659563
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 51147869
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55986766
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55338031
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881860
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 25333549
1-[2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55826784
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N,3-dimethoxy-N-methylbenzamide
CID 17465264

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541436) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is COc1cc(C(=O)N2CCC(C)Sc3ccccc32)ccc1OCc1c(C)noc1C.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is AMAVVBJXYWKNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-15-11-12-26(20-7-5-6-8-23(20)31-15)24(27)18-9-10-21(22(13-18)28-4)29-14-19-16(2)25-30-17(19)3/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 438.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).