(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C21H29N3O5S — CID 124796289

IUPAC(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1[C@@H]2CCN(Cc3c(C)noc3C)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H29N3O5S/c1-15-17(16(2)29-22-15)14-23-10-8-18-19(9-11-23)28-20-6-4-5-7-21(20)30(25,26)24(18)12-13-27-3/h4-7,18-19H,8-14H2,1-3H3/t18-,19-/m1/s1
InChIKeySFMDIZNAPROFJT-RTBURBONSA-N
MW435.55 g/mol
LogP2.35
Rot. Bonds5

About (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124796289) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124796289
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1[C@@H]2CCN(Cc3c(C)noc3C)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H29N3O5S/c1-15-17(16(2)29-22-15)14-23-10-8-18-19(9-11-23)28-20-6-4-5-7-21(20)30(25,26)24(18)12-13-27-3/h4-7,18-19H,8-14H2,1-3H3/t18-,19-/m1/s1
InChIKeySFMDIZNAPROFJT-RTBURBONSA-N
XLogP2.35
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide 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-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
CID 97441338
(1R,11R)-10-(3-methylbutyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124825842
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
(1R,11R)-10-(cyclopropylmethyl)-14-[(4-methylphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124818250
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812493
1-[(1R,11R)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-methylpropan-1-one
CID 124821685
[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 133144280
(4aS,9aS)-4-(cyclopropylmethyl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124835610
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134076576
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37177459
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 134701430

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124796289) is (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is COCCN1[C@@H]2CCN(Cc3c(C)noc3C)CC[C@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is SFMDIZNAPROFJT-RTBURBONSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15-17(16(2)29-22-15)14-23-10-8-18-19(9-11-23)28-20-6-4-5-7-21(20)30(25,26)24(18)12-13-27-3/h4-7,18-19H,8-14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 435.55 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124796289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).