3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol

C30H38BrN5O5S — CID 178104184

IUPAC3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCCn1c(-c2cc(-c3noc(CN4CCS(=O)(=O)CC4)n3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C30H38BrN5O5S/c1-6-36-25-8-7-21(31)14-22(25)24(15-30(3,4)18-37)28(36)23-13-20(16-32-27(23)19(2)40-5)29-33-26(41-34-29)17-35-9-11-42(38,39)12-10-35/h7-8,13-14,16,19,37H,6,9-12,15,17-18H2,1-5H3/t19-/m0/s1
InChIKeyVYDKMNIFJQCPSH-IBGZPJMESA-N
MW660.64 g/mol
LogP5.03
Rot. Bonds10

About 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol

3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 178104184) has the molecular formula C30H38BrN5O5S and a molecular weight of 660.64 g/mol. Its IUPAC name is 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
PubChem CID178104184
Molecular FormulaC30H38BrN5O5S
Molecular Weight660.64 g/mol
Exact Mass659.18
IUPAC Name3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
SMILESCCn1c(-c2cc(-c3noc(CN4CCS(=O)(=O)CC4)n3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21
InChIInChI=1S/C30H38BrN5O5S/c1-6-36-25-8-7-21(31)14-22(25)24(15-30(3,4)18-37)28(36)23-13-20(16-32-27(23)19(2)40-5)29-33-26(41-34-29)17-35-9-11-42(38,39)12-10-35/h7-8,13-14,16,19,37H,6,9-12,15,17-18H2,1-5H3/t19-/m0/s1
InChIKeyVYDKMNIFJQCPSH-IBGZPJMESA-N
XLogP5.03
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
CID 178104277
[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104231
3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(fluoroamino)propanal
CID 166145356
[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178087275
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 174216676
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
CID 166116296
[5-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]-1,2,4-thiadiazol-3-yl]methanol
CID 178176884
3-[3-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-(1-hydroxyethyl)-3-pyridinyl]indol-5-yl]-1,2,4-oxadiazol-5-yl]-2-(methylideneamino)propanal
CID 166115256
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178086589
4-[5-benzyl-2-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2-propan-2-yloxyethyl)indol-2-yl]-6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 175452381
3-[5-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)indol-5-yl]-1,2,4-thiadiazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-trimethylsilylethoxycarbonyl)-2,5-diazaspiro[3.4]octan-2-yl]propanoic acid
CID 178176920

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol (CID 178104184) is 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol is CCn1c(-c2cc(-c3noc(CN4CCS(=O)(=O)CC4)n3)cnc2[C@H](C)OC)c(CC(C)(C)CO)c2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is VYDKMNIFJQCPSH-IBGZPJMESA-N. The full InChI is InChI=1S/C30H38BrN5O5S/c1-6-36-25-8-7-21(31)14-22(25)24(15-30(3,4)18-37)28(36)23-13-20(16-32-27(23)19(2)40-5)29-33-26(41-34-29)17-35-9-11-42(38,39)12-10-35/h7-8,13-14,16,19,37H,6,9-12,15,17-18H2,1-5H3/t19-/m0/s1.
What are the key properties of 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol?
3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 660.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 178104184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).